4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide

C25H22ClN7O2 — CID 129166017

IUPAC4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)Nc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H22ClN7O2/c1-14-22(15(2)35-32-14)17-7-8-21-20(10-17)23(27-11-16-5-4-6-18(26)9-16)31-24(30-21)25(34)29-19-12-28-33(3)13-19/h4-10,12-13H,11H2,1-3H3,(H,29,34)(H,27,30,31)
InChIKeyZXYDJKFZSCMAFQ-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.15
Rot. Bonds6

About 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide (PubChem CID 129166017) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide
PubChem CID129166017
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC Name4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)Nc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C25H22ClN7O2/c1-14-22(15(2)35-32-14)17-7-8-21-20(10-17)23(27-11-16-5-4-6-18(26)9-16)31-24(30-21)25(34)29-19-12-28-33(3)13-19/h4-10,12-13H,11H2,1-3H3,(H,29,34)(H,27,30,31)
InChIKeyZXYDJKFZSCMAFQ-UHFFFAOYSA-N
XLogP5.15
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[[6-(3,5-dimethyl-4-isoxazolyl)-4-quinazolinyl]amino]methyl]phenyl]acetamide
CID 17757086
4-chloro-N-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46884001
5-amino-N-[5-(3-chlorophenyl)-1,2-oxazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063241
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 129165687
[4-[(3-Chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 129165693
1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 129165694
4-N-[(3-chlorophenyl)methyl]-2-N-[2-(dimethylamino)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-methylquinazoline-2,4-diamine
CID 129165729
N-[1-(3-chlorophenyl)ethyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165750
2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl]pyrazol-1-yl]-N-methylacetamide
CID 129165774
1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone
CID 129165784
N-[(5-chloro-3-pyridinyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165795
N-[(4-chloro-2-pyridinyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 129165870

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide?
The IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide (CID 129166017) is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide?
The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)Nc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide?
The InChIKey is ZXYDJKFZSCMAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c1-14-22(15(2)35-32-14)17-7-8-21-20(10-17)23(27-11-16-5-4-6-18(26)9-16)31-24(30-21)25(34)29-19-12-28-33(3)13-19/h4-10,12-13H,11H2,1-3H3,(H,29,34)(H,27,30,31).
What are the key properties of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide?
4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1-methylpyrazol-4-yl)quinazoline-2-carboxamide is sourced from PubChem (CID 129166017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).