(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide

C28H27ClFN5O5S — CID 147310605

IUPAC(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(C[C@H](C)C(=O)NC4CCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H27ClFN5O5S/c1-16(26(36)33-20-4-3-5-20)14-35-15-32-23-8-6-17(10-21(23)28(35)37)18-11-24(27(40-2)31-13-18)34-41(38,39)25-9-7-19(30)12-22(25)29/h6-13,15-16,20,34H,3-5,14H2,1-2H3,(H,33,36)/t16-/m0/s1
InChIKeyCXWOMWMIQGEYOB-INIZCTEOSA-N
MW600.07 g/mol
LogP4.37
Rot. Bonds9

About (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide

(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide (PubChem CID 147310605) has the molecular formula C28H27ClFN5O5S and a molecular weight of 600.07 g/mol. Its IUPAC name is (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide
PubChem CID147310605
Molecular FormulaC28H27ClFN5O5S
Molecular Weight600.07 g/mol
Exact Mass599.14
IUPAC Name(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(C[C@H](C)C(=O)NC4CCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C28H27ClFN5O5S/c1-16(26(36)33-20-4-3-5-20)14-35-15-32-23-8-6-17(10-21(23)28(35)37)18-11-24(27(40-2)31-13-18)34-41(38,39)25-9-7-19(30)12-22(25)29/h6-13,15-16,20,34H,3-5,14H2,1-2H3,(H,33,36)/t16-/m0/s1
InChIKeyCXWOMWMIQGEYOB-INIZCTEOSA-N
XLogP4.37
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide?
The IUPAC name of (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide (CID 147310605) is (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide.
What is the SMILES notation for (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide?
The canonical SMILES for (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide is COc1ncc(-c2ccc3ncn(C[C@H](C)C(=O)NC4CCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide?
The InChIKey is CXWOMWMIQGEYOB-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27ClFN5O5S/c1-16(26(36)33-20-4-3-5-20)14-35-15-32-23-8-6-17(10-21(23)28(35)37)18-11-24(27(40-2)31-13-18)34-41(38,39)25-9-7-19(30)12-22(25)29/h6-13,15-16,20,34H,3-5,14H2,1-2H3,(H,33,36)/t16-/m0/s1.
What are the key properties of (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide?
(2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide has a molecular weight of 600.07 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide is sourced from PubChem (CID 147310605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).