N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

C29H43N7O — CID 155414774

About N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (PubChem CID 155414774) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• PubChem CID: 155414774
• Molecular Formula: C29H43N7O
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.35
• IUPAC Name: N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
• SMILES: CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
• InChI: InChI=1S/C29H43N7O/c1-20(2)24-18-23(36-16-14-35(3)15-17-36)10-11-26(24)33-29-32-19-25(21-8-9-21)27(34-29)30-12-5-13-31-28(37)22-6-4-7-22/h10-11,18-22H,4-9,12-17H2,1-3H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: UZZRJZACDNUTRP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide (CID 155414774) is N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The canonical SMILES for N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is CC(C)c1cc(N2CCN(C)CC2)ccc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1.

What is the InChIKey of N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

The InChIKey is UZZRJZACDNUTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c1-20(2)24-18-23(36-16-14-35(3)15-17-36)10-11-26(24)33-29-32-19-25(21-8-9-21)27(34-29)30-12-5-13-31-28(37)22-6-4-7-22/h10-11,18-22H,4-9,12-17H2,1-3H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide?

N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide has a molecular weight of 505.71 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 155414774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).