5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide

C26H29Cl2N5O2S — CID 174228931

About 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 174228931) has the molecular formula C26H29Cl2N5O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 174228931
• Molecular Formula: C26H29Cl2N5O2S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: Cc1ncc(Cl)cc1NC(C)c1ccc(C(=O)NC(CC2CCCC2)C(=O)Nc2ccnc(Cl)c2)s1
• InChI: InChI=1S/C26H29Cl2N5O2S/c1-15-20(12-18(27)14-30-15)31-16(2)22-7-8-23(36-22)26(35)33-21(11-17-5-3-4-6-17)25(34)32-19-9-10-29-24(28)13-19/h7-10,12-14,16-17,21,31H,3-6,11H2,1-2H3,(H,33,35)(H,29,32,34)
• InChIKey: GEQGICKVAWEMQG-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 174228931) is 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide is Cc1ncc(Cl)cc1NC(C)c1ccc(C(=O)NC(CC2CCCC2)C(=O)Nc2ccnc(Cl)c2)s1.

What is the InChIKey of 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is GEQGICKVAWEMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2S/c1-15-20(12-18(27)14-30-15)31-16(2)22-7-8-23(36-22)26(35)33-21(11-17-5-3-4-6-17)25(34)32-19-9-10-29-24(28)13-19/h7-10,12-14,16-17,21,31H,3-6,11H2,1-2H3,(H,33,35)(H,29,32,34).

What are the key properties of 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[1-[(2-chloro-4-pyridinyl)amino]-3-cyclopentyl-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 174228931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).