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IHMT-MST1-58

CAT: 0607-BA9065-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA9065-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2414484-25-4
Form
A solid
Molecular Formula
C21H22N6O3S
Molecular Weight
438.50
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Ihmt-mst1-58
CAS Number2414484-25-4
PubChem CID162477909
IUPAC Name4-[[5,8-dimethyl-7-(2-methylphenyl)-6-oxo-7H-pteridin-2-yl]amino]benzenesulfonamide
Molecular FormulaC21H22N6O3S
Molecular Weight438.5
XLogP2.3
Topological Polar Surface Area130
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity751
SMILES
CC1=CC=CC=C1C2C(=O)N(C3=CN=C(N=C3N2C)NC4=CC=C(C=C4)S(=O)(=O)N)C
InChI
InChI=1S/C21H22N6O3S/c1-13-6-4-5-7-16(13)18-20(28)26(2)17-12-23-21(25-19(17)27(18)3)24-14-8-10-15(11-9-14)31(22,29)30/h4-12,18H,1-3H3,(H2,22,29,30)(H,23,24,25)
InChIKey
FWEIAKDAIDQPRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ihmt-mst1-58
CAS: 2414484-25-4
CID: 162477909
Formula: C21H22N6O3S
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass438.14740976
Monoisotopic Mass438.14740976
Topological Polar Surface Area130 Ų
Heavy Atom Count31
Formal Charge0
Complexity751
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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