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DEDN6526A

CAT: 0127-BUP20578-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20578-01Size:1 mg
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CAS Number
2388506-83-8
Synonyms
DEDN 6526A , RG7636 , RG 7636
Smiles
N(C=1C(C(N)=O)=CN=C(N1)N2C[C@@H](N)CCC2)C=3C=C(C(C)C)N=C(C(C)C)C3

Chemical Information

2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CAS Number2388506-83-8
PubChem CID145946080
IUPAC Name2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
Molecular FormulaC21H31N7O
Molecular Weight397.5
XLogP2.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity527
SMILES
CC(C)C1=CC(=CC(=N1)C(C)C)NC2=NC(=NC=C2C(=O)N)N3CCC[C@@H](C3)N
InChI
InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
InChIKey
BWBUPDTUXQDHSX-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of 2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CAS: 2388506-83-8
CID: 145946080
Formula: C21H31N7O
MW: 397.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass397.25900864
Monoisotopic Mass397.25900864
Topological Polar Surface Area123 Ų
Heavy Atom Count29
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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