5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile

C23H24FN7O — CID 159616405

IUPAC5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1nc(CCc2cnn(Cc3ccc(F)cc3C#N)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C23H24FN7O/c1-14-21-22(29(3)15(2)23(32)30(21)4)28-20(27-14)8-5-16-11-26-31(12-16)13-17-6-7-19(24)9-18(17)10-25/h6-7,9,11-12,15H,5,8,13H2,1-4H3/t15-/m0/s1
InChIKeyMNILHCRDQUXPNR-HNNXBMFYSA-N
MW433.49 g/mol
LogP2.63
Rot. Bonds5

About 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile

5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 159616405) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID159616405
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile
SMILESCc1nc(CCc2cnn(Cc3ccc(F)cc3C#N)c2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C23H24FN7O/c1-14-21-22(29(3)15(2)23(32)30(21)4)28-20(27-14)8-5-16-11-26-31(12-16)13-17-6-7-19(24)9-18(17)10-25/h6-7,9,11-12,15H,5,8,13H2,1-4H3/t15-/m0/s1
InChIKeyMNILHCRDQUXPNR-HNNXBMFYSA-N
XLogP2.63
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159979154
5-fluoro-2-[[4-[2-[(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 167695637
2-[[4-(aminomethyl)pyrazol-1-yl]methyl]-5-fluorobenzonitrile;hydrochloride
CID 146194960
2-[[4-[[(1,5-dimethyl-3-oxo-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-7-yl)amino]methyl]pyrazol-1-yl]methyl]-5-fluorobenzonitrile
CID 146203309
(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
CID 159750369
(7S)-2-[2-[1-[[2-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 161082620
(7S)-7-ethyl-2-[2-[1-[(5-fluoro-3-pyridinyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 160736506
(7S)-4,7,8-trimethyl-2-[2-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]ethyl]-5,7-dihydropteridin-6-one
CID 162163313
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
(7S)-2-[2-[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]ethyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159219418
(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 146194823
(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
CID 161498085

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile (CID 159616405) is 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile is Cc1nc(CCc2cnn(Cc3ccc(F)cc3C#N)c2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is MNILHCRDQUXPNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-14-21-22(29(3)15(2)23(32)30(21)4)28-20(27-14)8-5-16-11-26-31(12-16)13-17-6-7-19(24)9-18(17)10-25/h6-7,9,11-12,15H,5,8,13H2,1-4H3/t15-/m0/s1.
What are the key properties of 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile?
5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 433.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159616405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).