N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

C27H33N9O2 — CID 154637083

About N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154637083) has the molecular formula C27H33N9O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 154637083
• Molecular Formula: C27H33N9O2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nccc(N4CCN(C(=O)Nc5ccc(C(N)=O)cc5)CC4)n3)cc2)CC1
• InChI: InChI=1S/C27H33N9O2/c1-33-12-14-34(15-13-33)23-8-6-21(7-9-23)30-26-29-11-10-24(32-26)35-16-18-36(19-17-35)27(38)31-22-4-2-20(3-5-22)25(28)37/h2-11H,12-19H2,1H3,(H2,28,37)(H,31,38)(H,29,30,32)
• InChIKey: RKDIWJZHSDDDKO-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
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 N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide (CID 154637083) is N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide.

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

The canonical SMILES for N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is CN1CCN(c2ccc(Nc3nccc(N4CCN(C(=O)Nc5ccc(C(N)=O)cc5)CC4)n3)cc2)CC1.

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

The InChIKey is RKDIWJZHSDDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2/c1-33-12-14-34(15-13-33)23-8-6-21(7-9-23)30-26-29-11-10-24(32-26)35-16-18-36(19-17-35)27(38)31-22-4-2-20(3-5-22)25(28)37/h2-11H,12-19H2,1H3,(H2,28,37)(H,31,38)(H,29,30,32).

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

N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).