[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

C28H27N11O4 — CID 137376664

IUPAC[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
SMILESCc1cc(Nc2ncnc3ccc(NC4=NCC5(CCN(NC(=O)O)CC5)O4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N11O4/c1-17-10-18(3-5-22(17)42-24-12-23-36-33-16-38(23)15-32-24)34-25-20-11-19(2-4-21(20)30-14-31-25)35-26-29-13-28(43-26)6-8-39(9-7-28)37-27(40)41/h2-5,10-12,14-16,37H,6-9,13H2,1H3,(H,29,35)(H,40,41)(H,30,31,34)
InChIKeyVLXJIXLZFYHFHK-UHFFFAOYSA-N
MW581.60 g/mol
LogP3.73
Rot. Bonds6

About [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

[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 (PubChem CID 137376664) has the molecular formula C28H27N11O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID137376664
Molecular FormulaC28H27N11O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Name[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
SMILESCc1cc(Nc2ncnc3ccc(NC4=NCC5(CCN(NC(=O)O)CC5)O4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H27N11O4/c1-17-10-18(3-5-22(17)42-24-12-23-36-33-16-38(23)15-32-24)34-25-20-11-19(2-4-21(20)30-14-31-25)35-26-29-13-28(43-26)6-8-39(9-7-28)37-27(40)41/h2-5,10-12,14-16,37H,6-9,13H2,1H3,(H,29,35)(H,40,41)(H,30,31,34)
InChIKeyVLXJIXLZFYHFHK-UHFFFAOYSA-N
XLogP3.73
TPSA176.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

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-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-[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-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
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
(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
2-methoxy-N-[(E)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enyl]acetamide
CID 137376541
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)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
CID 137376582

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(Nc2ncnc3ccc(NC4=NCC5(CCN(NC(=O)O)CC5)O4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of [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?
The InChIKey is VLXJIXLZFYHFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N11O4/c1-17-10-18(3-5-22(17)42-24-12-23-36-33-16-38(23)15-32-24)34-25-20-11-19(2-4-21(20)30-14-31-25)35-26-29-13-28(43-26)6-8-39(9-7-28)37-27(40)41/h2-5,10-12,14-16,37H,6-9,13H2,1H3,(H,29,35)(H,40,41)(H,30,31,34).
What are the key properties of [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?
[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 has a molecular weight of 581.60 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 137376664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).