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

C21H24FN7O2 — CID 146202921

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C([C@@H](C)O)N2C
InChIInChI=1S/C21H24FN7O2/c1-12-17-19(28(3)18(13(2)30)20(31)26-17)27-21(25-12)23-8-15-9-24-29(11-15)10-14-4-6-16(22)7-5-14/h4-7,9,11,13,18,30H,8,10H2,1-3H3,(H,26,31)(H,23,25,27)/t13-,18?/m1/s1
InChIKeyLYHBMGNYLMBXKB-YJJYDOSJSA-N
MW425.47 g/mol
LogP1.92
Rot. Bonds6

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

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202921) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146202921
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C([C@@H](C)O)N2C
InChIInChI=1S/C21H24FN7O2/c1-12-17-19(28(3)18(13(2)30)20(31)26-17)27-21(25-12)23-8-15-9-24-29(11-15)10-14-4-6-16(22)7-5-14/h4-7,9,11,13,18,30H,8,10H2,1-3H3,(H,26,31)(H,23,25,27)/t13-,18?/m1/s1
InChIKeyLYHBMGNYLMBXKB-YJJYDOSJSA-N
XLogP1.92
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146202921) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C([C@@H](C)O)N2C.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is LYHBMGNYLMBXKB-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-12-17-19(28(3)18(13(2)30)20(31)26-17)27-21(25-12)23-8-15-9-24-29(11-15)10-14-4-6-16(22)7-5-14/h4-7,9,11,13,18,30H,8,10H2,1-3H3,(H,26,31)(H,23,25,27)/t13-,18?/m1/s1.
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 425.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).