N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide

C33H42ClN9O2 — CID 171559329

About N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 171559329) has the molecular formula C33H42ClN9O2 and a molecular weight of 632.21 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 171559329
• Molecular Formula: C33H42ClN9O2
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.31
• IUPAC Name: N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4)ncc3Cl)CC2)cc1
• InChI: InChI=1S/C33H42ClN9O2/c1-24(44)25-3-5-27(6-4-25)37-33(45)43-21-19-42(20-22-43)31-30(34)23-35-32(38-31)36-26-7-9-28(10-8-26)40-13-11-29(12-14-40)41-17-15-39(2)16-18-41/h3-10,23,29H,11-22H2,1-2H3,(H,37,45)(H,35,36,38)
• InChIKey: MSSAUWIFUDHVCD-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 100.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 171559329) is N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCN(c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4)ncc3Cl)CC2)cc1.

What is the InChIKey of N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is MSSAUWIFUDHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN9O2/c1-24(44)25-3-5-27(6-4-25)37-33(45)43-21-19-42(20-22-43)31-30(34)23-35-32(38-31)36-26-7-9-28(10-8-26)40-13-11-29(12-14-40)41-17-15-39(2)16-18-41/h3-10,23,29H,11-22H2,1-2H3,(H,37,45)(H,35,36,38).

What are the key properties of N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide?

N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 632.21 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-4-[5-chloro-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 171559329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).