N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine

C26H37N9O2S — CID 134251283

About N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine (PubChem CID 134251283) has the molecular formula C26H37N9O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine.

Molecular Properties

• Compound Name: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine
• PubChem CID: 134251283
• Molecular Formula: C26H37N9O2S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.28
• IUPAC Name: N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine
• SMILES: COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3cnn(COCCS(C)(C)C)c3)n4C)n2)CC1
• InChI: InChI=1S/C26H37N9O2S/c1-33-22-14-24(31-23-6-9-27-26(32-23)34-10-7-20(36-2)8-11-34)28-16-21(22)30-25(33)19-15-29-35(17-19)18-37-12-13-38(3,4)5/h6,9,14-17,20H,7-8,10-13,18H2,1-5H3,(H,27,28,31,32)
• InChIKey: CEWHGKKKFKHNSM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 108.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine?

The IUPAC name of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine (CID 134251283) is N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine.

What is the SMILES notation for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine?

The canonical SMILES for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3cnn(COCCS(C)(C)C)c3)n4C)n2)CC1.

What is the InChIKey of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine?

The InChIKey is CEWHGKKKFKHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O2S/c1-33-22-14-24(31-23-6-9-27-26(32-23)34-10-7-20(36-2)8-11-34)28-16-21(22)30-25(33)19-15-29-35(17-19)18-37-12-13-38(3,4)5/h6,9,14-17,20H,7-8,10-13,18H2,1-5H3,(H,27,28,31,32).

What are the key properties of N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine?

N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine has a molecular weight of 539.71 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-methyl-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]imidazo[4,5-c]pyridin-6-amine is sourced from PubChem (CID 134251283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).