(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

C25H23ClFN5O5S — CID 147330112

About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147330112) has the molecular formula C25H23ClFN5O5S and a molecular weight of 560.01 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• PubChem CID: 147330112
• Molecular Formula: C25H23ClFN5O5S
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.11
• IUPAC Name: (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
• SMILES: CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(CO)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
• InChI: InChI=1S/C25H23ClFN5O5S/c1-14(24(34)28-2)11-32-13-30-20-5-3-15(7-18(20)25(32)35)16-8-21(22(12-33)29-10-16)31-38(36,37)23-6-4-17(27)9-19(23)26/h3-10,13-14,31,33H,11-12H2,1-2H3,(H,28,34)/t14-/m1/s1
• InChIKey: DBMOLISTCALPEF-CQSZACIVSA-N
• XLogP: 2.93
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147330112) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(CO)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.

What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

The InChIKey is DBMOLISTCALPEF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClFN5O5S/c1-14(24(34)28-2)11-32-13-30-20-5-3-15(7-18(20)25(32)35)16-8-21(22(12-33)29-10-16)31-38(36,37)23-6-4-17(27)9-19(23)26/h3-10,13-14,31,33H,11-12H2,1-2H3,(H,28,34)/t14-/m1/s1.

What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?

(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 560.01 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147330112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).