N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

C30H34ClN9O — CID 69021917

About N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 69021917) has the molecular formula C30H34ClN9O and a molecular weight of 572.12 g/mol. Its IUPAC name is N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 69021917
• Molecular Formula: C30H34ClN9O
• Molecular Weight: 572.12 g/mol
• Exact Mass: 571.26
• IUPAC Name: N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: Cn1cc(Cl)c(CN2CCN(c3ccc(Nc4nccc(-c5ccc(NC(=O)C6CCCN6)cc5)n4)cc3)CC2)n1
• InChI: InChI=1S/C30H34ClN9O/c1-38-19-25(31)28(37-38)20-39-15-17-40(18-16-39)24-10-8-23(9-11-24)35-30-33-14-12-26(36-30)21-4-6-22(7-5-21)34-29(41)27-3-2-13-32-27/h4-12,14,19,27,32H,2-3,13,15-18,20H2,1H3,(H,34,41)(H,33,35,36)
• InChIKey: OMVOZTDCLXYQEN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.12
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 69021917) is N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is Cn1cc(Cl)c(CN2CCN(c3ccc(Nc4nccc(-c5ccc(NC(=O)C6CCCN6)cc5)n4)cc3)CC2)n1.

What is the InChIKey of N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is OMVOZTDCLXYQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O/c1-38-19-25(31)28(37-38)20-39-15-17-40(18-16-39)24-10-8-23(9-11-24)35-30-33-14-12-26(36-30)21-4-6-22(7-5-21)34-29(41)27-3-2-13-32-27/h4-12,14,19,27,32H,2-3,13,15-18,20H2,1H3,(H,34,41)(H,33,35,36).

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

N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 572.12 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[4-[(4-chloro-1-methylpyrazol-3-yl)methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69021917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).