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THPP-1

CAT: 0127-BUP10837-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10837-03Size:25 mg
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CAS Number
1257051-63-0
Purity
=98%
Smiles
COCCOc1nc(nc2CCN(Cc12)C(=O)c1ncn2ccccc12)-c1ccc(Cl)nc1

Chemical Information

[2-(6-chloropyridin-3-yl)-4-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-imidazo[1,5-a]pyridin-1-ylmethanone
CAS Number1257051-63-0
PubChem CID49821991
IUPAC Name[2-(6-chloro-3-pyridinyl)-4-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-imidazo[1,5-a]pyridin-1-ylmethanone
Molecular FormulaC23H21ClN6O3
Molecular Weight464.9
XLogP3.2
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity674
SMILES
COCCOC1=NC(=NC2=C1CN(CC2)C(=O)C3=C4C=CC=CN4C=N3)C5=CN=C(C=C5)Cl
InChI
InChI=1S/C23H21ClN6O3/c1-32-10-11-33-22-16-13-29(23(31)20-18-4-2-3-8-30(18)14-26-20)9-7-17(16)27-21(28-22)15-5-6-19(24)25-12-15/h2-6,8,12,14H,7,9-11,13H2,1H3
InChIKey
JBHLOPKIPKTRSU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [2-(6-chloropyridin-3-yl)-4-(2-methoxyethoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-imidazo[1,5-a]pyridin-1-ylmethanone
CAS: 1257051-63-0
CID: 49821991
Formula: C23H21ClN6O3
MW: 464.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.9
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass464.1363662
Monoisotopic Mass464.1363662
Topological Polar Surface Area94.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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