3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C27H27ClFN5O5S — CID 146851666

IUPAC3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C27H27ClFN5O5S/c1-15(2)32-25(35)16(3)13-34-14-31-22-7-5-17(9-20(22)27(34)36)18-10-23(26(39-4)30-12-18)33-40(37,38)24-8-6-19(29)11-21(24)28/h5-12,14-16,33H,13H2,1-4H3,(H,32,35)
InChIKeySIUBRGJREHNNAO-UHFFFAOYSA-N
MW588.06 g/mol
LogP4.22
Rot. Bonds9

About 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide

3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 146851666) has the molecular formula C27H27ClFN5O5S and a molecular weight of 588.06 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID146851666
Molecular FormulaC27H27ClFN5O5S
Molecular Weight588.06 g/mol
Exact Mass587.14
IUPAC Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C27H27ClFN5O5S/c1-15(2)32-25(35)16(3)13-34-14-31-22-7-5-17(9-20(22)27(34)36)18-10-23(26(39-4)30-12-18)33-40(37,38)24-8-6-19(29)11-21(24)28/h5-12,14-16,33H,13H2,1-4H3,(H,32,35)
InChIKeySIUBRGJREHNNAO-UHFFFAOYSA-N
XLogP4.22
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.06
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide 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 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 146851666) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ncc(-c2ccc3ncn(CC(C)C(=O)NC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is SIUBRGJREHNNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O5S/c1-15(2)32-25(35)16(3)13-34-14-31-22-7-5-17(9-20(22)27(34)36)18-10-23(26(39-4)30-12-18)33-40(37,38)24-8-6-19(29)11-21(24)28/h5-12,14-16,33H,13H2,1-4H3,(H,32,35).
What are the key properties of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 588.06 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 146851666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).