1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C31H36F2N6O2S — CID 164986996

About 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 164986996) has the molecular formula C31H36F2N6O2S and a molecular weight of 594.73 g/mol. Its IUPAC name is 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• PubChem CID: 164986996
• Molecular Formula: C31H36F2N6O2S
• Molecular Weight: 594.73 g/mol
• Exact Mass: 594.26
• IUPAC Name: 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
• SMILES: CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C(F)F)nc2C)nc2cnc(NC3CCC(N(C)C)CC3)nc12
• InChI: InChI=1S/C31H36F2N6O2S/c1-5-20-16-26(37-27-17-34-31(38-29(20)27)36-21-10-13-23(14-11-21)39(3)4)24-15-12-22(35-19(24)2)18-42(40,41)28-9-7-6-8-25(28)30(32)33/h6-9,12,15-17,21,23,30H,5,10-11,13-14,18H2,1-4H3,(H,34,36,38)
• InChIKey: GHOYVKXQSRCFQH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The IUPAC name of 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 164986996) is 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3C(F)F)nc2C)nc2cnc(NC3CCC(N(C)C)CC3)nc12.

What is the InChIKey of 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

The InChIKey is GHOYVKXQSRCFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O2S/c1-5-20-16-26(37-27-17-34-31(38-29(20)27)36-21-10-13-23(14-11-21)39(3)4)24-15-12-22(35-19(24)2)18-42(40,41)28-9-7-6-8-25(28)30(32)33/h6-9,12,15-17,21,23,30H,5,10-11,13-14,18H2,1-4H3,(H,34,36,38).

What are the key properties of 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?

1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 594.73 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[6-[[2-(difluoromethyl)phenyl]sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 164986996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).