6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine

C32H31FN6OS — CID 46219851

IUPAC6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCN(C)C(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C32H31FN6OS/c1-4-38(2)29(19-41-3)31-13-12-30(40-31)22-8-10-27-26(16-22)32(35-20-34-27)37-25-9-11-28-23(15-25)17-36-39(28)18-21-6-5-7-24(33)14-21/h5-17,20,29H,4,18-19H2,1-3H3,(H,34,35,37)
InChIKeyOEMZMQJEAADBAV-UHFFFAOYSA-N
MW566.71 g/mol
LogP7.53
Rot. Bonds10

About 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine

6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 46219851) has the molecular formula C32H31FN6OS and a molecular weight of 566.71 g/mol. Its IUPAC name is 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
PubChem CID46219851
Molecular FormulaC32H31FN6OS
Molecular Weight566.71 g/mol
Exact Mass566.23
IUPAC Name6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCN(C)C(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C32H31FN6OS/c1-4-38(2)29(19-41-3)31-13-12-30(40-31)22-8-10-27-26(16-22)32(35-20-34-27)37-25-9-11-28-23(15-25)17-36-39(28)18-21-6-5-7-24(33)14-21/h5-17,20,29H,4,18-19H2,1-3H3,(H,34,35,37)
InChIKeyOEMZMQJEAADBAV-UHFFFAOYSA-N
XLogP7.53
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 46219851) is 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CCN(C)C(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is OEMZMQJEAADBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6OS/c1-4-38(2)29(19-41-3)31-13-12-30(40-31)22-8-10-27-26(16-22)32(35-20-34-27)37-25-9-11-28-23(15-25)17-36-39(28)18-21-6-5-7-24(33)14-21/h5-17,20,29H,4,18-19H2,1-3H3,(H,34,35,37).
What are the key properties of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 566.71 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 46219851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).