6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C29H26N8O3S — CID 138490267

IUPAC6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4cccc(NC(C)S(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H26N8O3S/c1-18-11-23(8-10-26(18)40-28-14-27-36-33-17-37(27)16-32-28)35-29-24-13-21(7-9-25(24)30-15-31-29)20-5-4-6-22(12-20)34-19(2)41(3,38)39/h4-17,19,34H,1-3H3,(H,30,31,35)
InChIKeyUHYDQDDVOWLLKP-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.38
Rot. Bonds8

About 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 138490267) has the molecular formula C29H26N8O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID138490267
Molecular FormulaC29H26N8O3S
Molecular Weight566.65 g/mol
Exact Mass566.18
IUPAC Name6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4cccc(NC(C)S(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H26N8O3S/c1-18-11-23(8-10-26(18)40-28-14-27-36-33-17-37(27)16-32-28)35-29-24-13-21(7-9-25(24)30-15-31-29)20-5-4-6-22(12-20)34-19(2)41(3,38)39/h4-17,19,34H,1-3H3,(H,30,31,35)
InChIKeyUHYDQDDVOWLLKP-UHFFFAOYSA-N
XLogP5.38
TPSA136.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Related Compounds

(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
6-iodo-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
CID 137376476
[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-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
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-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-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-[(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
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
(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-[[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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 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) is 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(-c4cccc(NC(C)S(C)(=O)=O)c4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is UHYDQDDVOWLLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O3S/c1-18-11-23(8-10-26(18)40-28-14-27-36-33-17-37(27)16-32-28)35-29-24-13-21(7-9-25(24)30-15-31-29)20-5-4-6-22(12-20)34-19(2)41(3,38)39/h4-17,19,34H,1-3H3,(H,30,31,35).
What are the key properties of 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 566.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-methylsulfonylethylamino)phenyl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 138490267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).