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

C28H27ClFN5O5S — CID 147310605

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 CID: 147310605
• Molecular Formula: C28H27ClFN5O5S
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.14
• IUPAC Name: (2S)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclobutyl-2-methylpropanamide
• SMILES: COc1ncc(-c2ccc3ncn(C[C@H](C)C(=O)NC4CCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
• InChI: 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
• InChIKey: CXWOMWMIQGEYOB-INIZCTEOSA-N
• XLogP: 4.37
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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).