4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C30H32N6O — CID 155689008

About 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 155689008) has the molecular formula C30H32N6O and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 155689008
• Molecular Formula: C30H32N6O
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.26
• IUPAC Name: 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: CCCN1CCC(c2ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C1
• InChI: InChI=1S/C30H32N6O/c1-3-16-36-17-13-25(20-36)22-8-10-26(11-9-22)33-29(37)23-7-6-21(2)28(18-23)35-30-32-15-12-27(34-30)24-5-4-14-31-19-24/h4-12,14-15,18-19,25H,3,13,16-17,20H2,1-2H3,(H,33,37)(H,32,34,35)
• InChIKey: NUQSQPFYBOIFNR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 155689008) is 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is CCCN1CCC(c2ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C1.

What is the InChIKey of 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is NUQSQPFYBOIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O/c1-3-16-36-17-13-25(20-36)22-8-10-26(11-9-22)33-29(37)23-7-6-21(2)28(18-23)35-30-32-15-12-27(34-30)24-5-4-14-31-19-24/h4-12,14-15,18-19,25H,3,13,16-17,20H2,1-2H3,(H,33,37)(H,32,34,35).

What are the key properties of 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 492.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 155689008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).