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

C24H26FN7O2 — CID 167695637

IUPAC5-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
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4ccc(F)cc4C#N)c3)nc2N1C
InChIInChI=1S/C24H26FN7O2/c1-14-21-23(31(3)22(15(2)34-4)24(33)30-21)29-20(28-14)8-5-16-11-27-32(12-16)13-17-6-7-19(25)9-18(17)10-26/h6-7,9,11-12,15,22H,5,8,13H2,1-4H3,(H,30,33)/t15-,22+/m1/s1
InChIKeyXPPPFJBHACDINV-QRQCRPRQSA-N
MW463.52 g/mol
LogP2.62
Rot. Bonds7

About 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

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 (PubChem CID 167695637) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167695637
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name5-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
SMILESCO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4ccc(F)cc4C#N)c3)nc2N1C
InChIInChI=1S/C24H26FN7O2/c1-14-21-23(31(3)22(15(2)34-4)24(33)30-21)29-20(28-14)8-5-16-11-27-32(12-16)13-17-6-7-19(25)9-18(17)10-26/h6-7,9,11-12,15,22H,5,8,13H2,1-4H3,(H,30,33)/t15-,22+/m1/s1
InChIKeyXPPPFJBHACDINV-QRQCRPRQSA-N
XLogP2.62
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H](C)[C@H]1C(=O)Nc2c(C)nc(CCc3cnn(Cc4ccc(F)cc4C#N)c3)nc2N1C.
What is the InChIKey of 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?
The InChIKey is XPPPFJBHACDINV-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-14-21-23(31(3)22(15(2)34-4)24(33)30-21)29-20(28-14)8-5-16-11-27-32(12-16)13-17-6-7-19(25)9-18(17)10-26/h6-7,9,11-12,15,22H,5,8,13H2,1-4H3,(H,30,33)/t15-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167695637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).