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

C32H31FN6O3S — CID 67002389

IUPAC6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C32H31FN6O3S/c1-4-38(2)29(19-43(3,40)41)31-13-12-30(42-31)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)/t29-/m1/s1
InChIKeyROGARIYSRVYEQP-GDLZYMKVSA-N
MW598.70 g/mol
LogP6.21
Rot. Bonds10

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

6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 67002389) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
PubChem CID67002389
Molecular FormulaC32H31FN6O3S
Molecular Weight598.70 g/mol
Exact Mass598.22
IUPAC Name6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
SMILESCCN(C)[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
InChIInChI=1S/C32H31FN6O3S/c1-4-38(2)29(19-43(3,40)41)31-13-12-30(42-31)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)/t29-/m1/s1
InChIKeyROGARIYSRVYEQP-GDLZYMKVSA-N
XLogP6.21
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 56.21
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-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The IUPAC name of 6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 67002389) is 6-[5-[(1S)-1-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The canonical SMILES for 6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CCN(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-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
The InChIKey is ROGARIYSRVYEQP-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c1-4-38(2)29(19-43(3,40)41)31-13-12-30(42-31)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)/t29-/m1/s1.
What are the key properties of 6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?
6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 598.70 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 67002389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).