2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide

C28H31N7OS — CID 59491477

About 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide

2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide (PubChem CID 59491477) has the molecular formula C28H31N7OS and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
• PubChem CID: 59491477
• Molecular Formula: C28H31N7OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.23
• IUPAC Name: 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
• SMILES: N#CCC(=O)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)n2)cc1
• InChI: InChI=1S/C28H31N7OS/c29-15-11-26(36)31-21-5-9-25(10-6-21)37-27-12-16-30-28(33-27)32-22-3-7-23(8-4-22)35-19-13-24(14-20-35)34-17-1-2-18-34/h3-10,12,16,24H,1-2,11,13-14,17-20H2,(H,31,36)(H,30,32,33)
• InChIKey: WSYZQQYATJXZCT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide?

The IUPAC name of 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide (CID 59491477) is 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide?

The canonical SMILES for 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide is N#CCC(=O)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)n2)cc1.

What is the InChIKey of 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide?

The InChIKey is WSYZQQYATJXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7OS/c29-15-11-26(36)31-21-5-9-25(10-6-21)37-27-12-16-30-28(33-27)32-22-3-7-23(8-4-22)35-19-13-24(14-20-35)34-17-1-2-18-34/h3-10,12,16,24H,1-2,11,13-14,17-20H2,(H,31,36)(H,30,32,33).

What are the key properties of 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide?

2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 513.67 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 59491477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).