N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C30H38N8O — CID 69023246

About N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69023246) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 69023246
• Molecular Formula: C30H38N8O
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.32
• IUPAC Name: N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC5CCCN5)CC4)cc3)n2)cc1)C1CCCN1
• InChI: InChI=1S/C30H38N8O/c39-29(28-4-2-15-32-28)34-23-7-5-22(6-8-23)27-13-16-33-30(36-27)35-24-9-11-26(12-10-24)38-19-17-37(18-20-38)21-25-3-1-14-31-25/h5-13,16,25,28,31-32H,1-4,14-15,17-21H2,(H,34,39)(H,33,35,36)
• InChIKey: GLTNLWNAAPNAGB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 97.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
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-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69023246) is N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC5CCCN5)CC4)cc3)n2)cc1)C1CCCN1.

What is the InChIKey of N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is GLTNLWNAAPNAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c39-29(28-4-2-15-32-28)34-23-7-5-22(6-8-23)27-13-16-33-30(36-27)35-24-9-11-26(12-10-24)38-19-17-37(18-20-38)21-25-3-1-14-31-25/h5-13,16,25,28,31-32H,1-4,14-15,17-21H2,(H,34,39)(H,33,35,36).

What are the key properties of N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 526.69 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-(pyrrolidin-2-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69023246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).