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

C25H23N9O2 — CID 137398110

IUPAC6-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
SMILESCc1cc(Nc2ncnc3ccc(NC4=NCC(C)(C)O4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C25H23N9O2/c1-15-8-16(5-7-20(15)35-22-10-21-33-30-14-34(21)13-29-22)31-23-18-9-17(4-6-19(18)27-12-28-23)32-24-26-11-25(2,3)36-24/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,27,28,31)
InChIKeyAHLRHVLLQWDGIY-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.49
Rot. Bonds5

About 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

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 (PubChem CID 137398110) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID137398110
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name6-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
SMILESCc1cc(Nc2ncnc3ccc(NC4=NCC(C)(C)O4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C25H23N9O2/c1-15-8-16(5-7-20(15)35-22-10-21-33-30-14-34(21)13-29-22)31-23-18-9-17(4-6-19(18)27-12-28-23)32-24-26-11-25(2,3)36-24/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,27,28,31)
InChIKeyAHLRHVLLQWDGIY-UHFFFAOYSA-N
XLogP4.49
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]carbamic acid
CID 137376664
1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]amino]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
CID 137397917
6-iodo-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 137376476
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-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)-4-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 137397907
[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
CID 145360431
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
CID 137398347
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-[(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
(E)-N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-pyrrolidin-2-yl]prop-2-enamide
CID 137376533
6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 138490267
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncnc3ccc(NC4=NCC(C)(C)O4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 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?
The InChIKey is AHLRHVLLQWDGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-15-8-16(5-7-20(15)35-22-10-21-33-30-14-34(21)13-29-22)31-23-18-9-17(4-6-19(18)27-12-28-23)32-24-26-11-25(2,3)36-24/h4-10,12-14H,11H2,1-3H3,(H,26,32)(H,27,28,31).
What are the key properties of 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?
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 has a molecular weight of 481.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137398110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).