N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

C27H28ClN7O — CID 129165980

About N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (PubChem CID 129165980) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
• PubChem CID: 129165980
• Molecular Formula: C27H28ClN7O
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
• SMILES: Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCN(C)C)c3)nc(NCc3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C27H28ClN7O/c1-17-25(18(2)36-33-17)20-8-9-24-23(13-20)27(29-14-19-6-5-7-22(28)12-19)32-26(31-24)21-15-30-35(16-21)11-10-34(3)4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,29,31,32)
• InChIKey: QDYQAXLCFKUZEO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 84.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?

The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine (CID 129165980) is N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(-c3cnn(CCN(C)C)c3)nc(NCc3cccc(Cl)c3)c2c1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?

The InChIKey is QDYQAXLCFKUZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-17-25(18(2)36-33-17)20-8-9-24-23(13-20)27(29-14-19-6-5-7-22(28)12-19)32-26(31-24)21-15-30-35(16-21)11-10-34(3)4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,29,31,32).

What are the key properties of N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine?

N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine has a molecular weight of 502.02 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129165980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).