(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one

C23H26FN7O — CID 146194823

IUPAC(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCc2cnn([C@H]3C[C@H]3c3ccc(F)cc3)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C23H26FN7O/c1-13-20-21(29(3)14(2)22(32)30(20)4)28-23(27-13)25-10-15-11-26-31(12-15)19-9-18(19)16-5-7-17(24)8-6-16/h5-8,11-12,14,18-19H,9-10H2,1-4H3,(H,25,27,28)/t14-,18-,19-/m0/s1
InChIKeyMBNZSIYCFIHYIQ-JVPBZIDWSA-N
MW435.51 g/mol
LogP3.26
Rot. Bonds5

About (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one

(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (PubChem CID 146194823) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
PubChem CID146194823
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(NCc2cnn([C@H]3C[C@H]3c3ccc(F)cc3)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C23H26FN7O/c1-13-20-21(29(3)14(2)22(32)30(20)4)28-23(27-13)25-10-15-11-26-31(12-15)19-9-18(19)16-5-7-17(24)8-6-16/h5-8,11-12,14,18-19H,9-10H2,1-4H3,(H,25,27,28)/t14-,18-,19-/m0/s1
InChIKeyMBNZSIYCFIHYIQ-JVPBZIDWSA-N
XLogP3.26
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
7-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053217
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355529
(7S)-2-[[1-[(3R)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194904
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
N-(4-fluorophenyl)-4-[[[5-(2-methoxyethyl)-4,7,8-trimethyl-6-oxo-7H-pteridin-2-yl]amino]methyl]benzamide
CID 146203319
(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxyethyl)-4,5,8-trimethyl-7H-pteridin-6-one
CID 146194573
(3S)-7-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167052915
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202568

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one (CID 146194823) is (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is Cc1nc(NCc2cnn([C@H]3C[C@H]3c3ccc(F)cc3)c2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The InChIKey is MBNZSIYCFIHYIQ-JVPBZIDWSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-13-20-21(29(3)14(2)22(32)30(20)4)28-23(27-13)25-10-15-11-26-31(12-15)19-9-18(19)16-5-7-17(24)8-6-16/h5-8,11-12,14,18-19H,9-10H2,1-4H3,(H,25,27,28)/t14-,18-,19-/m0/s1.
What are the key properties of (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one has a molecular weight of 435.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one is sourced from PubChem (CID 146194823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).