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

C25H27ClN6O — CID 129165993

IUPACN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H27ClN6O/c1-16-23(17(2)33-30-16)19-7-8-22-21(14-19)24(27-15-18-5-4-6-20(26)13-18)29-25(28-22)32-11-9-31(3)10-12-32/h4-8,13-14H,9-12,15H2,1-3H3,(H,27,28,29)
InChIKeyJRHBUWGROINRFO-UHFFFAOYSA-N
MW462.99 g/mol
LogP4.92
Rot. Bonds5

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

N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 129165993) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID129165993
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H27ClN6O/c1-16-23(17(2)33-30-16)19-7-8-22-21(14-19)24(27-15-18-5-4-6-20(26)13-18)29-25(28-22)32-11-9-31(3)10-12-32/h4-8,13-14H,9-12,15H2,1-3H3,(H,27,28,29)
InChIKeyJRHBUWGROINRFO-UHFFFAOYSA-N
XLogP4.92
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 129165993) is N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is Cc1noc(C)c1-c1ccc2nc(N3CCN(C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is JRHBUWGROINRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-16-23(17(2)33-30-16)19-7-8-22-21(14-19)24(27-15-18-5-4-6-20(26)13-18)29-25(28-22)32-11-9-31(3)10-12-32/h4-8,13-14H,9-12,15H2,1-3H3,(H,27,28,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 462.99 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 129165993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).