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

C21H21F2N7O2 — CID 166645278

IUPAC(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC=C(O)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(F)cc(F)c4)c3)nc2N1C
InChIInChI=1S/C21H21F2N7O2/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/h4-6,8,10,18,31H,2,7,9H2,1,3H3,(H,27,32)(H,24,26,28)/t18-/m0/s1
InChIKeyHRLGPFTZSWRKNY-SFHVURJKSA-N
MW441.44 g/mol
LogP2.75
Rot. Bonds6

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

(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 166645278) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID166645278
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC=C(O)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(F)cc(F)c4)c3)nc2N1C
InChIInChI=1S/C21H21F2N7O2/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/h4-6,8,10,18,31H,2,7,9H2,1,3H3,(H,27,32)(H,24,26,28)/t18-/m0/s1
InChIKeyHRLGPFTZSWRKNY-SFHVURJKSA-N
XLogP2.75
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 166645278) is (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-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-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is C=C(O)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(F)cc(F)c4)c3)nc2N1C.
What is the InChIKey of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is HRLGPFTZSWRKNY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F2N7O2/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/h4-6,8,10,18,31H,2,7,9H2,1,3H3,(H,27,32)(H,24,26,28)/t18-/m0/s1.
What are the key properties of (7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 441.44 g/mol, XLogP of 2.75, 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-(1-hydroxyethenyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).