N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C32H44N8O — CID 69023314

About N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69023314) has the molecular formula C32H44N8O and a molecular weight of 556.76 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 69023314
• Molecular Formula: C32H44N8O
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.36
• IUPAC Name: N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CC(C)(C)CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)C5CCCN5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C32H44N8O/c1-32(2,22-38(3)4)23-39-18-20-40(21-19-39)27-13-11-26(12-14-27)36-31-34-17-15-28(37-31)24-7-9-25(10-8-24)35-30(41)29-6-5-16-33-29/h7-15,17,29,33H,5-6,16,18-23H2,1-4H3,(H,35,41)(H,34,36,37)
• InChIKey: NHXTUCLJVGEKHT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 88.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	4.29
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-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69023314) is N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is CN(C)CC(C)(C)CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)C5CCCN5)cc4)n3)cc2)CC1.

What is the InChIKey of N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is NHXTUCLJVGEKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O/c1-32(2,22-38(3)4)23-39-18-20-40(21-19-39)27-13-11-26(12-14-27)36-31-34-17-15-28(37-31)24-7-9-25(10-8-24)35-30(41)29-6-5-16-33-29/h7-15,17,29,33H,5-6,16,18-23H2,1-4H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 556.76 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-[3-(dimethylamino)-2,2-dimethylpropyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69023314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).