1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C30H32F3N5O2S — CID 164983037

About 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 164983037) has the molecular formula C30H32F3N5O2S and a molecular weight of 583.68 g/mol. Its IUPAC name is 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 164983037
• Molecular Formula: C30H32F3N5O2S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.22
• IUPAC Name: 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: Cc1cc(-c2cc(F)c(CS(=O)(=O)Cc3ccc(F)cc3)cc2F)nc2cnc(NC3CCC(N(C)C)CC3)nc12
• InChI: InChI=1S/C30H32F3N5O2S/c1-18-12-27(36-28-15-34-30(37-29(18)28)35-22-8-10-23(11-9-22)38(2)3)24-14-25(32)20(13-26(24)33)17-41(39,40)16-19-4-6-21(31)7-5-19/h4-7,12-15,22-23H,8-11,16-17H2,1-3H3,(H,34,35,37)
• InChIKey: FTMWVWLSLCUDES-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 164983037) is 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is Cc1cc(-c2cc(F)c(CS(=O)(=O)Cc3ccc(F)cc3)cc2F)nc2cnc(NC3CCC(N(C)C)CC3)nc12.

What is the InChIKey of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is FTMWVWLSLCUDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2S/c1-18-12-27(36-28-15-34-30(37-29(18)28)35-22-8-10-23(11-9-22)38(2)3)24-14-25(32)20(13-26(24)33)17-41(39,40)16-19-4-6-21(31)7-5-19/h4-7,12-15,22-23H,8-11,16-17H2,1-3H3,(H,34,35,37).

What are the key properties of 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 583.68 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 164983037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).