(7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H27ClFN5O2 — CID 41106315

About (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

(7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41106315) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41106315
• Molecular Formula: C23H27ClFN5O2
• Molecular Weight: 459.95 g/mol
• Exact Mass: 459.18
• IUPAC Name: (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1
• InChI: InChI=1S/C23H27ClFN5O2/c1-14-11-28(15-7-4-3-5-8-15)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-16-17(24)9-6-10-18(16)25/h6,9-10,14-15H,3-5,7-8,11-13H2,1-2H3/t14-/m0/s1
• InChIKey: XQIZDBDWBIIDRD-AWEZNQCLSA-N
• XLogP: 3.53
• TPSA: 65.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.95
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41106315) is (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1.

What is the InChIKey of (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is XQIZDBDWBIIDRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-14-11-28(15-7-4-3-5-8-15)22-26-20-19(29(22)12-14)21(31)30(23(32)27(20)2)13-16-17(24)9-6-10-18(16)25/h6,9-10,14-15H,3-5,7-8,11-13H2,1-2H3/t14-/m0/s1.

What are the key properties of (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

(7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 459.95 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(2-chloro-6-fluorophenyl)methyl]-9-cyclohexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41106315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).