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

C31H29FN6OS — CID 46219730

IUPAC6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCNC(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C31H29FN6OS/c1-3-33-27(18-40-2)30-12-11-29(39-30)21-7-9-26-25(15-21)31(35-19-34-26)37-24-8-10-28-22(14-24)16-36-38(28)17-20-5-4-6-23(32)13-20/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,34,35,37)
InChIKeyKORLYLYIDOVKBX-UHFFFAOYSA-N
MW552.68 g/mol
LogP7.18
Rot. Bonds10

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

6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 46219730) has the molecular formula C31H29FN6OS and a molecular weight of 552.68 g/mol. Its IUPAC name is 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
PubChem CID46219730
Molecular FormulaC31H29FN6OS
Molecular Weight552.68 g/mol
Exact Mass552.21
IUPAC Name6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCNC(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C31H29FN6OS/c1-3-33-27(18-40-2)30-12-11-29(39-30)21-7-9-26-25(15-21)31(35-19-34-26)37-24-8-10-28-22(14-24)16-36-38(28)17-20-5-4-6-23(32)13-20/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,34,35,37)
InChIKeyKORLYLYIDOVKBX-UHFFFAOYSA-N
XLogP7.18
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571616
N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 67001647
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
5-[4-[(1-benzylindazol-5-yl)amino]quinazolin-6-yl]furan-2-carbaldehyde;hydrochloride
CID 86758083
6-[5-(1-amino-2-methylsulfonylethyl)-1H-pyrrol-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 141226715
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine
CID 141226734
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine
CID 143748646
1-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pyrrol-1-yl]-3-(2-morpholin-4-ylethylamino)propan-2-ol
CID 143748984
N-(1-benzylindazol-5-yl)-6-(1-methylimidazol-2-yl)quinazolin-4-amine
CID 22609765
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
6-[5-[[[1-[(3-fluorophenyl)methyl]indazol-5-yl]-methylamino]methyl]furan-2-yl]quinazolin-4-amine
CID 140590163
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 46219730) is 6-[5-[1-(ethylamino)-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-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CCNC(CSC)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is KORLYLYIDOVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6OS/c1-3-33-27(18-40-2)30-12-11-29(39-30)21-7-9-26-25(15-21)31(35-19-34-26)37-24-8-10-28-22(14-24)16-36-38(28)17-20-5-4-6-23(32)13-20/h4-16,19,27,33H,3,17-18H2,1-2H3,(H,34,35,37).
What are the key properties of 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 552.68 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-(ethylamino)-2-methylsulfanylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 46219730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).