6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C29H28N8O4S — CID 137398353

IUPAC6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CN(C)CCS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H28N8O4S/c1-19-12-21(5-8-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(4-7-24(23)30-16-31-29)26-9-6-22(40-26)15-36(2)10-11-42(3,38)39/h4-9,12-14,16-18H,10-11,15H2,1-3H3,(H,30,31,34)
InChIKeyKJKUHRGTEPFQCE-UHFFFAOYSA-N
MW584.66 g/mol
LogP4.65
Rot. Bonds10

About 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 137398353) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID137398353
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4ccc(CN(C)CCS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C29H28N8O4S/c1-19-12-21(5-8-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(4-7-24(23)30-16-31-29)26-9-6-22(40-26)15-36(2)10-11-42(3,38)39/h4-9,12-14,16-18H,10-11,15H2,1-3H3,(H,30,31,34)
InChIKeyKJKUHRGTEPFQCE-UHFFFAOYSA-N
XLogP4.65
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 137398353) is 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-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-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(-c4ccc(CN(C)CCS(C)(=O)=O)o4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is KJKUHRGTEPFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4S/c1-19-12-21(5-8-25(19)41-28-14-27-35-33-18-37(27)17-32-28)34-29-23-13-20(4-7-24(23)30-16-31-29)26-9-6-22(40-26)15-36(2)10-11-42(3,38)39/h4-9,12-14,16-18H,10-11,15H2,1-3H3,(H,30,31,34).
What are the key properties of 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 584.66 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 137398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).