(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

C21H23F2N7O2 — CID 153444538

IUPAC(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
InChIInChI=1S/C21H23F2N7O2/c1-11-17-19(29(3)18(12(2)31)20(32)27-17)28-21(26-11)24-7-14-8-25-30(10-14)9-13-4-15(22)6-16(23)5-13/h4-6,8,10,12,18,31H,7,9H2,1-3H3,(H,27,32)(H,24,26,28)/t12-,18+/m1/s1
InChIKeyQSTBWVGLOOGBQD-XIKOKIGWSA-N
MW443.46 g/mol
LogP2.06
Rot. Bonds6

About (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 153444538) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID153444538
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
InChIInChI=1S/C21H23F2N7O2/c1-11-17-19(29(3)18(12(2)31)20(32)27-17)28-21(26-11)24-7-14-8-25-30(10-14)9-13-4-15(22)6-16(23)5-13/h4-6,8,10,12,18,31H,7,9H2,1-3H3,(H,27,32)(H,24,26,28)/t12-,18+/m1/s1
InChIKeyQSTBWVGLOOGBQD-XIKOKIGWSA-N
XLogP2.06
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 153444538) is (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C.
What is the InChIKey of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is QSTBWVGLOOGBQD-XIKOKIGWSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-11-17-19(29(3)18(12(2)31)20(32)27-17)28-21(26-11)24-7-14-8-25-30(10-14)9-13-4-15(22)6-16(23)5-13/h4-6,8,10,12,18,31H,7,9H2,1-3H3,(H,27,32)(H,24,26,28)/t12-,18+/m1/s1.
What are the key properties of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 443.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153444538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).