5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

C29H41N9OS — CID 130203706

About 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 130203706) has the molecular formula C29H41N9OS and a molecular weight of 563.78 g/mol. Its IUPAC name is 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 130203706
• Molecular Formula: C29H41N9OS
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.32
• IUPAC Name: 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• SMILES: CN1CCC(N2CCN(c3cnc(N(N)c4cc5c(C6CCCC6)c(C(=O)N(C)C)sc5cn4)cn3)CC2)CC1
• InChI: InChI=1S/C29H41N9OS/c1-34(2)29(39)28-27(20-6-4-5-7-20)22-16-24(31-17-23(22)40-28)38(30)26-19-32-25(18-33-26)37-14-12-36(13-15-37)21-8-10-35(3)11-9-21/h16-21H,4-15,30H2,1-3H3
• InChIKey: QOFMWTSAQXXVOG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (CID 130203706) is 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is CN1CCC(N2CCN(c3cnc(N(N)c4cc5c(C6CCCC6)c(C(=O)N(C)C)sc5cn4)cn3)CC2)CC1.

What is the InChIKey of 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is QOFMWTSAQXXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9OS/c1-34(2)29(39)28-27(20-6-4-5-7-20)22-16-24(31-17-23(22)40-28)38(30)26-19-32-25(18-33-26)37-14-12-36(13-15-37)21-8-10-35(3)11-9-21/h16-21H,4-15,30H2,1-3H3.

What are the key properties of 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 563.78 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrazin-2-yl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 130203706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).