3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine

C27H37ClN6O — CID 90755230

About 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine

3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine (PubChem CID 90755230) has the molecular formula C27H37ClN6O and a molecular weight of 497.09 g/mol. Its IUPAC name is 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine.

Molecular Properties

• Compound Name: 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
• PubChem CID: 90755230
• Molecular Formula: C27H37ClN6O
• Molecular Weight: 497.09 g/mol
• Exact Mass: 496.27
• IUPAC Name: 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
• SMILES: CCc1cc(Cl)c(Nc2cc(C)[nH]n2)nc1Nc1cc(C)c(C2CCN(C)CC2)cc1OC(C)C
• InChI: InChI=1S/C27H37ClN6O/c1-7-19-14-22(28)27(30-25-13-18(5)32-33-25)31-26(19)29-23-12-17(4)21(15-24(23)35-16(2)3)20-8-10-34(6)11-9-20/h12-16,20H,7-11H2,1-6H3,(H3,29,30,31,32,33)
• InChIKey: OUWSFDHBVCZETM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 78.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.09
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?

The IUPAC name of 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine (CID 90755230) is 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine.

What is the SMILES notation for 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?

The canonical SMILES for 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine is CCc1cc(Cl)c(Nc2cc(C)[nH]n2)nc1Nc1cc(C)c(C2CCN(C)CC2)cc1OC(C)C.

What is the InChIKey of 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?

The InChIKey is OUWSFDHBVCZETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O/c1-7-19-14-22(28)27(30-25-13-18(5)32-33-25)31-26(19)29-23-12-17(4)21(15-24(23)35-16(2)3)20-8-10-34(6)11-9-20/h12-16,20H,7-11H2,1-6H3,(H3,29,30,31,32,33).

What are the key properties of 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine?

3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine has a molecular weight of 497.09 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-ethyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,6-diamine is sourced from PubChem (CID 90755230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).