N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide

C26H27N7O2 — CID 122297137

About N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 122297137) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
• PubChem CID: 122297137
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
• SMILES: Cc1nc(Nc2ccc(NC(=O)CCn3cnc4ccccc4c3=O)cc2)cc(N2CCCC2)n1
• InChI: InChI=1S/C26H27N7O2/c1-18-28-23(16-24(29-18)32-13-4-5-14-32)30-19-8-10-20(11-9-19)31-25(34)12-15-33-17-27-22-7-3-2-6-21(22)26(33)35/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,31,34)(H,28,29,30)
• InChIKey: FDQSJJHKFNTDMZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide?

The IUPAC name of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 122297137) is N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide.

What is the SMILES notation for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide?

The canonical SMILES for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide is Cc1nc(Nc2ccc(NC(=O)CCn3cnc4ccccc4c3=O)cc2)cc(N2CCCC2)n1.

What is the InChIKey of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide?

The InChIKey is FDQSJJHKFNTDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-18-28-23(16-24(29-18)32-13-4-5-14-32)30-19-8-10-20(11-9-19)31-25(34)12-15-33-17-27-22-7-3-2-6-21(22)26(33)35/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,31,34)(H,28,29,30).

What are the key properties of N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide?

N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 469.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 122297137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).