2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide

C26H29ClF2N6O — CID 131730971

About 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide

2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide (PubChem CID 131730971) has the molecular formula C26H29ClF2N6O and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide
• PubChem CID: 131730971
• Molecular Formula: C26H29ClF2N6O
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide
• SMILES: NC(=O)Cc1cnc(Nc2ccc(N3CCN(CCCl)CC3)cc2)cc1NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C26H29ClF2N6O/c27-5-6-34-7-9-35(10-8-34)23-3-1-22(2-4-23)33-26-15-24(19(17-32-26)13-25(30)36)31-16-18-11-20(28)14-21(29)12-18/h1-4,11-12,14-15,17H,5-10,13,16H2,(H2,30,36)(H2,31,32,33)
• InChIKey: AALLDEYDXQOOTL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 86.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide?

The IUPAC name of 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide (CID 131730971) is 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide?

The canonical SMILES for 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide is NC(=O)Cc1cnc(Nc2ccc(N3CCN(CCCl)CC3)cc2)cc1NCc1cc(F)cc(F)c1.

What is the InChIKey of 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide?

The InChIKey is AALLDEYDXQOOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O/c27-5-6-34-7-9-35(10-8-34)23-3-1-22(2-4-23)33-26-15-24(19(17-32-26)13-25(30)36)31-16-18-11-20(28)14-21(29)12-18/h1-4,11-12,14-15,17H,5-10,13,16H2,(H2,30,36)(H2,31,32,33).

What are the key properties of 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide?

2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide has a molecular weight of 515.01 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-(2-chloroethyl)piperazin-1-yl]anilino]-4-[(3,5-difluorophenyl)methylamino]-3-pyridinyl]acetamide is sourced from PubChem (CID 131730971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).