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

C28H26N8O4S — CID 137398227

IUPAC6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4cc(CNCCS(C)(=O)=O)co4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H26N8O4S/c1-18-9-21(4-6-24(18)40-27-12-26-35-33-17-36(26)16-32-27)34-28-22-11-20(3-5-23(22)30-15-31-28)25-10-19(14-39-25)13-29-7-8-41(2,37)38/h3-6,9-12,14-17,29H,7-8,13H2,1-2H3,(H,30,31,34)
InChIKeyMTJWSOFWSYBJGW-UHFFFAOYSA-N
MW570.64 g/mol
LogP4.31
Rot. Bonds10

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

6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 137398227) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is 6-[4-[(2-methylsulfonylethylamino)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-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID137398227
Molecular FormulaC28H26N8O4S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC Name6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(-c4cc(CNCCS(C)(=O)=O)co4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C28H26N8O4S/c1-18-9-21(4-6-24(18)40-27-12-26-35-33-17-36(26)16-32-27)34-28-22-11-20(3-5-23(22)30-15-31-28)25-10-19(14-39-25)13-29-7-8-41(2,37)38/h3-6,9-12,14-17,29H,7-8,13H2,1-2H3,(H,30,31,34)
InChIKeyMTJWSOFWSYBJGW-UHFFFAOYSA-N
XLogP4.31
TPSA149.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[(2-methylsulfonylethylamino)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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Related Compounds

6-(5-((2-methylsulfonylethylamino)methyl)furan-2-yl)-N-(3-methyl-4-((1,2,4)triazolo(1,5-a)pyridin-7-yloxy)phenyl)quinazolin-4-amine
CID 42598643
N-(1-benzyl-1H-indazol-5-yl)-6-(5-((2-(methylsulfonyl)ethylamino)methyl)furan-2-yl)quinazolin-4-amine
CID 21952114
N-[4-(benzyloxy)phenyl]-6-[4-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine
CID 9828335
Sdccggsk-0000340.P001
CID 9893150
6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 57394601
6-[3-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 57398152
N-(1-Benzyl-1H-indazol-5-yl)-7-fluoro-6-[5-({[2-(methanesulphonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine
CID 9808136
N-[4-[(4-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 21952144
N-[4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 21952262
6-[5-(1-amino-2-methylsulfonylethyl)furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 44199902
6-[5-(2-amino-3-methylsulfonylpropyl)furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 44199903
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
CID 46219103

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-methylsulfonylethylamino)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-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 137398227) is 6-[4-[(2-methylsulfonylethylamino)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-[4-[(2-methylsulfonylethylamino)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-[4-[(2-methylsulfonylethylamino)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(-c4cc(CNCCS(C)(=O)=O)co4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of 6-[4-[(2-methylsulfonylethylamino)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 MTJWSOFWSYBJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O4S/c1-18-9-21(4-6-24(18)40-27-12-26-35-33-17-36(26)16-32-27)34-28-22-11-20(3-5-23(22)30-15-31-28)25-10-19(14-39-25)13-29-7-8-41(2,37)38/h3-6,9-12,14-17,29H,7-8,13H2,1-2H3,(H,30,31,34).
What are the key properties of 6-[4-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
6-[4-[(2-methylsulfonylethylamino)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 570.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-methylsulfonylethylamino)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 137398227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).