(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane

C27H39F2N5O — CID 167602923

About (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane

(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane (PubChem CID 167602923) has the molecular formula C27H39F2N5O and a molecular weight of 487.64 g/mol. Its IUPAC name is (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane.

Molecular Properties

• Compound Name: (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
• PubChem CID: 167602923
• Molecular Formula: C27H39F2N5O
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.31
• IUPAC Name: (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
• SMILES: C.C.Cc1nc(CC2CC(CN3Cc4cc(F)c(F)cc4C3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
• InChI: InChI=1S/C25H31F2N5O.2CH4/c1-13(2)23-25(33)30-22-14(3)28-21(29-24(22)31(23)4)7-15-5-16(6-15)10-32-11-17-8-19(26)20(27)9-18(17)12-32;;/h8-9,13,15-16,23H,5-7,10-12H2,1-4H3,(H,30,33);2*1H4/t15?,16?,23-;;/m0../s1
• InChIKey: JZDNGALRRVZPDD-VQPDGTFJSA-N
• XLogP: 5.33
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane?

The IUPAC name of (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane (CID 167602923) is (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane.

What is the SMILES notation for (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane?

The canonical SMILES for (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane is C.C.Cc1nc(CC2CC(CN3Cc4cc(F)c(F)cc4C3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.

What is the InChIKey of (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane?

The InChIKey is JZDNGALRRVZPDD-VQPDGTFJSA-N. The full InChI is InChI=1S/C25H31F2N5O.2CH4/c1-13(2)23-25(33)30-22-14(3)28-21(29-24(22)31(23)4)7-15-5-16(6-15)10-32-11-17-8-19(26)20(27)9-18(17)12-32;;/h8-9,13,15-16,23H,5-7,10-12H2,1-4H3,(H,30,33);2*1H4/t15?,16?,23-;;/m0../s1.

What are the key properties of (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane?

(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane has a molecular weight of 487.64 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane is sourced from PubChem (CID 167602923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).