5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine

C22H18ClN7O2 — CID 169230686

IUPAC5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
SMILESCOc1cc(Oc2ccn3ncnc3c2)c(C)cc1Nc1ncnc2ccc(N)c(Cl)c12
InChIInChI=1S/C22H18ClN7O2/c1-12-7-16(29-22-20-15(25-10-27-22)4-3-14(24)21(20)23)18(31-2)9-17(12)32-13-5-6-30-19(8-13)26-11-28-30/h3-11H,24H2,1-2H3,(H,25,27,29)
InChIKeyWCCXFWCJUBDAJQ-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.76
Rot. Bonds5

About 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine

5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine (PubChem CID 169230686) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
PubChem CID169230686
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
SMILESCOc1cc(Oc2ccn3ncnc3c2)c(C)cc1Nc1ncnc2ccc(N)c(Cl)c12
InChIInChI=1S/C22H18ClN7O2/c1-12-7-16(29-22-20-15(25-10-27-22)4-3-14(24)21(20)23)18(31-2)9-17(12)32-13-5-6-30-19(8-13)26-11-28-30/h3-11H,24H2,1-2H3,(H,25,27,29)
InChIKeyWCCXFWCJUBDAJQ-UHFFFAOYSA-N
XLogP4.76
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230622
(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
CID 169230655
N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-nitroquinazolin-4-amine
CID 162431830
5-fluoro-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-ol
CID 155188332
(E)-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230700
6-methyl-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 130324323
(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230625
6-(1,6-diazaspiro[3.3]heptan-6-yl)-N-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 166544037
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-5-fluoroquinazolin-4-amine
CID 91758367
(E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170170574
tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 169230735
6-(azetidin-3-yloxy)-N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-methoxyquinazolin-4-amine
CID 157046929

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine?
The IUPAC name of 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine (CID 169230686) is 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine.
What is the SMILES notation for 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine?
The canonical SMILES for 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine is COc1cc(Oc2ccn3ncnc3c2)c(C)cc1Nc1ncnc2ccc(N)c(Cl)c12.
What is the InChIKey of 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine?
The InChIKey is WCCXFWCJUBDAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c1-12-7-16(29-22-20-15(25-10-27-22)4-3-14(24)21(20)23)18(31-2)9-17(12)32-13-5-6-30-19(8-13)26-11-28-30/h3-11H,24H2,1-2H3,(H,25,27,29).
What are the key properties of 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine?
5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine has a molecular weight of 447.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine is sourced from PubChem (CID 169230686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).