4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine

C28H33N7O — CID 165108579

About 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine

4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine (PubChem CID 165108579) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine
• PubChem CID: 165108579
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine
• SMILES: COc1c(C)cccc1-c1cc(-c2cn(Cc3cccc([C@@H](C)C4CCCCC4)n3)nn2)nc(N)n1
• InChI: InChI=1S/C28H33N7O/c1-18-9-7-13-22(27(18)36-3)24-15-25(32-28(29)31-24)26-17-35(34-33-26)16-21-12-8-14-23(30-21)19(2)20-10-5-4-6-11-20/h7-9,12-15,17,19-20H,4-6,10-11,16H2,1-3H3,(H2,29,31,32)/t19-/m0/s1
• InChIKey: IVPZMGRHRZDQHM-IBGZPJMESA-N
• XLogP: 5.43
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine?

The IUPAC name of 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine (CID 165108579) is 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine?

The canonical SMILES for 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine is COc1c(C)cccc1-c1cc(-c2cn(Cc3cccc([C@@H](C)C4CCCCC4)n3)nn2)nc(N)n1.

What is the InChIKey of 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine?

The InChIKey is IVPZMGRHRZDQHM-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33N7O/c1-18-9-7-13-22(27(18)36-3)24-15-25(32-28(29)31-24)26-17-35(34-33-26)16-21-12-8-14-23(30-21)19(2)20-10-5-4-6-11-20/h7-9,12-15,17,19-20H,4-6,10-11,16H2,1-3H3,(H2,29,31,32)/t19-/m0/s1.

What are the key properties of 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine?

4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine has a molecular weight of 483.62 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[6-[(1S)-1-cyclohexylethyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(2-methoxy-3-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).