4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine

C25H22ClN9O2 — CID 137376389

IUPAC4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ncn2cnnc2c1Cl
InChIInChI=1S/C25H22ClN9O2/c1-14-8-15(5-7-19(14)37-23-20(26)22-34-30-13-35(22)12-29-23)31-21-17-9-16(4-6-18(17)27-11-28-21)32-24-33-25(2,3)10-36-24/h4-9,11-13H,10H2,1-3H3,(H,32,33)(H,27,28,31)
InChIKeyNUHOEJUELNIQCR-UHFFFAOYSA-N
MW515.97 g/mol
LogP5.14
Rot. Bonds5

About 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine

4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine (PubChem CID 137376389) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
PubChem CID137376389
Molecular FormulaC25H22ClN9O2
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Name4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
SMILESCc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ncn2cnnc2c1Cl
InChIInChI=1S/C25H22ClN9O2/c1-14-8-15(5-7-19(14)37-23-20(26)22-34-30-13-35(22)12-29-23)31-21-17-9-16(4-6-18(17)27-11-28-21)32-24-33-25(2,3)10-36-24/h4-9,11-13H,10H2,1-3H3,(H,32,33)(H,27,28,31)
InChIKeyNUHOEJUELNIQCR-UHFFFAOYSA-N
XLogP5.14
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine with MolForge

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Related Compounds

4-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-N-(7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
CID 137398349
6-N-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 137398110
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
CID 11670208
6-iodo-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 137376476
6-[(2,2-difluoro-7-oxa-5-azaspiro[3.4]oct-5-en-6-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 159896098
4-N-[3-methyl-4-[(E)-1-(methylideneamino)-2-(4-methyl-1,2,4-triazol-3-yl)ethenoxy]phenyl]-6-N-(2-methyl-7-oxa-2,5-diazaspiro[3.4]oct-5-en-6-yl)quinazoline-4,6-diamine
CID 138502982
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 149171552
[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
CID 145360431
2-methyl-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide
CID 137376570
6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[3-methyl-4-[(5-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 158157204
N-[4-(1,3-benzothiazol-6-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140039
N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]quinazolin-4-amine
CID 58140124

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine (CID 137376389) is 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine is Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ncn2cnnc2c1Cl.
What is the InChIKey of 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
The InChIKey is NUHOEJUELNIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN9O2/c1-14-8-15(5-7-19(14)37-23-20(26)22-34-30-13-35(22)12-29-23)31-21-17-9-16(4-6-18(17)27-11-28-21)32-24-33-25(2,3)10-36-24/h4-9,11-13H,10H2,1-3H3,(H,32,33)(H,27,28,31).
What are the key properties of 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine?
4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine has a molecular weight of 515.97 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(8-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]-3-methylphenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 137376389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).