[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone

C31H27ClF3N7O — CID 23741308

About [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone

[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone (PubChem CID 23741308) has the molecular formula C31H27ClF3N7O and a molecular weight of 606.05 g/mol. Its IUPAC name is [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
• PubChem CID: 23741308
• Molecular Formula: C31H27ClF3N7O
• Molecular Weight: 606.05 g/mol
• Exact Mass: 605.19
• IUPAC Name: [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
• SMILES: O=C(c1cc(F)cc(F)c1)N1CCCN(c2nc(NCc3ccc(F)cc3)c3ncn(Cc4ccccc4Cl)c3n2)CC1
• InChI: InChI=1S/C31H27ClF3N7O/c32-26-5-2-1-4-21(26)18-42-19-37-27-28(36-17-20-6-8-23(33)9-7-20)38-31(39-29(27)42)41-11-3-10-40(12-13-41)30(43)22-14-24(34)16-25(35)15-22/h1-2,4-9,14-16,19H,3,10-13,17-18H2,(H,36,38,39)
• InChIKey: SKPAFMUZXAMCHY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.05
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?

The IUPAC name of [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone (CID 23741308) is [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone.

What is the SMILES notation for [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?

The canonical SMILES for [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)N1CCCN(c2nc(NCc3ccc(F)cc3)c3ncn(Cc4ccccc4Cl)c3n2)CC1.

What is the InChIKey of [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?

The InChIKey is SKPAFMUZXAMCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N7O/c32-26-5-2-1-4-21(26)18-42-19-37-27-28(36-17-20-6-8-23(33)9-7-20)38-31(39-29(27)42)41-11-3-10-40(12-13-41)30(43)22-14-24(34)16-25(35)15-22/h1-2,4-9,14-16,19H,3,10-13,17-18H2,(H,36,38,39).

What are the key properties of [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone?

[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 606.05 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 23741308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).