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

C31H29FN6O3S — CID 67002249

IUPAC6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C31H29FN6O3S/c1-37(2)28(18-42(3,39)40)30-12-11-29(41-30)21-7-9-26-25(15-21)31(34-19-33-26)36-24-8-10-27-22(14-24)16-35-38(27)17-20-5-4-6-23(32)13-20/h4-16,19,28H,17-18H2,1-3H3,(H,33,34,36)/t28-/m1/s1
InChIKeyQDZKWKZTJQKRNA-MUUNZHRXSA-N
MW584.68 g/mol
LogP5.82
Rot. Bonds9

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

6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 67002249) has the molecular formula C31H29FN6O3S and a molecular weight of 584.68 g/mol. Its IUPAC name is 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
PubChem CID67002249
Molecular FormulaC31H29FN6O3S
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C31H29FN6O3S/c1-37(2)28(18-42(3,39)40)30-12-11-29(41-30)21-7-9-26-25(15-21)31(34-19-33-26)36-24-8-10-27-22(14-24)16-35-38(27)17-20-5-4-6-23(32)13-20/h4-16,19,28H,17-18H2,1-3H3,(H,33,34,36)/t28-/m1/s1
InChIKeyQDZKWKZTJQKRNA-MUUNZHRXSA-N
XLogP5.82
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 67002249) is 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.
What is the InChIKey of 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is QDZKWKZTJQKRNA-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H29FN6O3S/c1-37(2)28(18-42(3,39)40)30-12-11-29(41-30)21-7-9-26-25(15-21)31(34-19-33-26)36-24-8-10-27-22(14-24)16-35-38(27)17-20-5-4-6-23(32)13-20/h4-16,19,28H,17-18H2,1-3H3,(H,33,34,36)/t28-/m1/s1.
What are the key properties of 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 584.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-(dimethylamino)-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 67002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).