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

C30H27FN6O3S — CID 46219103

IUPACN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
SMILESCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C30H27FN6O3S/c1-32-26(17-41(2,38)39)29-11-10-28(40-29)20-6-8-25-24(14-20)30(34-18-33-25)36-23-7-9-27-21(13-23)15-35-37(27)16-19-4-3-5-22(31)12-19/h3-15,18,26,32H,16-17H2,1-2H3,(H,33,34,36)
InChIKeyIDAWLYTZHHWGIE-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.48
Rot. Bonds9

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

N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 46219103) has the molecular formula C30H27FN6O3S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
PubChem CID46219103
Molecular FormulaC30H27FN6O3S
Molecular Weight570.65 g/mol
Exact Mass570.18
IUPAC NameN-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine
SMILESCNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C30H27FN6O3S/c1-32-26(17-41(2,38)39)29-11-10-28(40-29)20-6-8-25-24(14-20)30(34-18-33-25)36-23-7-9-27-21(13-23)15-35-37(27)16-19-4-3-5-22(31)12-19/h3-15,18,26,32H,16-17H2,1-2H3,(H,33,34,36)
InChIKeyIDAWLYTZHHWGIE-UHFFFAOYSA-N
XLogP5.48
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine (CID 46219103) is N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
The InChIKey is IDAWLYTZHHWGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3S/c1-32-26(17-41(2,38)39)29-11-10-28(40-29)20-6-8-25-24(14-20)30(34-18-33-25)36-23-7-9-27-21(13-23)15-35-37(27)16-19-4-3-5-22(31)12-19/h3-15,18,26,32H,16-17H2,1-2H3,(H,33,34,36).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine?
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 570.65 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[5-[1-(methylamino)-2-methylsulfonylethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 46219103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).