(7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane

C24H32F2N6O2 — CID 167597811

About (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane

(7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane (PubChem CID 167597811) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane.

Molecular Properties

• Compound Name: (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane
• PubChem CID: 167597811
• Molecular Formula: C24H32F2N6O2
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.26
• IUPAC Name: (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane
• SMILES: C.C.Cc1nc(CCc2cnn(Cc3ccc(F)c(F)c3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C
• InChI: InChI=1S/C22H24F2N6O2.2CH4/c1-12-19-21(29(3)20(13(2)31)22(32)28-19)27-18(26-12)7-5-15-9-25-30(11-15)10-14-4-6-16(23)17(24)8-14;;/h4,6,8-9,11,13,20,31H,5,7,10H2,1-3H3,(H,28,32);2*1H4/t13-,20+;;/m1../s1
• InChIKey: JHYSACVLMYPGJZ-FEQURBRDSA-N
• XLogP: 3.50
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane?

The IUPAC name of (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane (CID 167597811) is (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane.

What is the SMILES notation for (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane?

The canonical SMILES for (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane is C.C.Cc1nc(CCc2cnn(Cc3ccc(F)c(F)c3)c2)nc2c1NC(=O)[C@H]([C@@H](C)O)N2C.

What is the InChIKey of (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane?

The InChIKey is JHYSACVLMYPGJZ-FEQURBRDSA-N. The full InChI is InChI=1S/C22H24F2N6O2.2CH4/c1-12-19-21(29(3)20(13(2)31)22(32)28-19)27-18(26-12)7-5-15-9-25-30(11-15)10-14-4-6-16(23)17(24)8-14;;/h4,6,8-9,11,13,20,31H,5,7,10H2,1-3H3,(H,28,32);2*1H4/t13-,20+;;/m1../s1.

What are the key properties of (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane?

(7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane has a molecular weight of 474.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[2-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]ethyl]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 167597811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).