2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

C30H33N9O — CID 118677808

About 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677808) has the molecular formula C30H33N9O and a molecular weight of 535.66 g/mol. Its IUPAC name is 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 118677808
• Molecular Formula: C30H33N9O
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.28
• IUPAC Name: 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(N)nc1NC(c1nc2cccc(CCCN3CCCC3)c2c(=O)n1-c1ccccc1)C1CC1
• InChI: InChI=1S/C30H33N9O/c31-18-22-26(32)36-30(33)37-27(22)35-25(20-13-14-20)28-34-23-12-6-8-19(9-7-17-38-15-4-5-16-38)24(23)29(40)39(28)21-10-2-1-3-11-21/h1-3,6,8,10-12,20,25H,4-5,7,9,13-17H2,(H5,32,33,35,36,37)
• InChIKey: UFDNKIYKUYKLPD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 151.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile (CID 118677808) is 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NC(c1nc2cccc(CCCN3CCCC3)c2c(=O)n1-c1ccccc1)C1CC1.

What is the InChIKey of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is UFDNKIYKUYKLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c31-18-22-26(32)36-30(33)37-27(22)35-25(20-13-14-20)28-34-23-12-6-8-19(9-7-17-38-15-4-5-16-38)24(23)29(40)39(28)21-10-2-1-3-11-21/h1-3,6,8,10-12,20,25H,4-5,7,9,13-17H2,(H5,32,33,35,36,37).

What are the key properties of 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 535.66 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[[cyclopropyl-[4-oxo-3-phenyl-5-(3-pyrrolidin-1-ylpropyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).