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

C21H23F2N7O2 — CID 146202771

IUPAC2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)C(C(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)
InChIKeyQSTBWVGLOOGBQD-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.06
Rot. Bonds6

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

2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202771) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146202771
Molecular FormulaC21H23F2N7O2
Molecular Weight443.46 g/mol
Exact Mass443.19
IUPAC Name2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)C(C(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)
InChIKeyQSTBWVGLOOGBQD-UHFFFAOYSA-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

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Related Compounds

(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
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645278
(7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203399
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172
(7S)-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202472
(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 160551061
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202956
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 158753000

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146202771) is 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3cc(F)cc(F)c3)c2)nc2c1NC(=O)C(C(C)O)N2C.
What is the InChIKey of 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is QSTBWVGLOOGBQD-UHFFFAOYSA-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).
What are the key properties of 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(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 2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).