[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea

C21H17N9O2 — CID 145360431

IUPAC[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
SMILESCc1cc(Nc2ncnc3ccc(NC(N)=O)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C21H17N9O2/c1-12-6-13(3-5-17(12)32-19-8-18-29-26-11-30(18)10-25-19)27-20-15-7-14(28-21(22)31)2-4-16(15)23-9-24-20/h2-11H,1H3,(H3,22,28,31)(H,23,24,27)
InChIKeyGYYJCIWZUXQSOI-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.40
Rot. Bonds5

About [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea

[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea (PubChem CID 145360431) has the molecular formula C21H17N9O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea.

Molecular Properties

Compound Name[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
PubChem CID145360431
Molecular FormulaC21H17N9O2
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC Name[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea
SMILESCc1cc(Nc2ncnc3ccc(NC(N)=O)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C21H17N9O2/c1-12-6-13(3-5-17(12)32-19-8-18-29-26-11-30(18)10-25-19)27-20-15-7-14(28-21(22)31)2-4-16(15)23-9-24-20/h2-11H,1H3,(H3,22,28,31)(H,23,24,27)
InChIKeyGYYJCIWZUXQSOI-UHFFFAOYSA-N
XLogP3.40
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
CID 137398347
6-iodo-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 137376476
(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-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
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
(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
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
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
[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-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 138490267

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea?
The IUPAC name of [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea (CID 145360431) is [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea.
What is the SMILES notation for [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea?
The canonical SMILES for [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea is Cc1cc(Nc2ncnc3ccc(NC(N)=O)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea?
The InChIKey is GYYJCIWZUXQSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O2/c1-12-6-13(3-5-17(12)32-19-8-18-29-26-11-30(18)10-25-19)27-20-15-7-14(28-21(22)31)2-4-16(15)23-9-24-20/h2-11H,1H3,(H3,22,28,31)(H,23,24,27).
What are the key properties of [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea?
[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea has a molecular weight of 427.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]urea is sourced from PubChem (CID 145360431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).