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

C27H25ClFN5O5S — CID 146906938

IUPAC3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC4CC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C27H25ClFN5O5S/c1-15(25(35)32-19-5-6-19)13-34-14-31-22-7-3-16(9-20(22)27(34)36)17-10-23(26(39-2)30-12-17)33-40(37,38)24-8-4-18(29)11-21(24)28/h3-4,7-12,14-15,19,33H,5-6,13H2,1-2H3,(H,32,35)
InChIKeyAAOBROJGIYHFTK-UHFFFAOYSA-N
MW586.05 g/mol
LogP3.98
Rot. Bonds9

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

3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide (PubChem CID 146906938) has the molecular formula C27H25ClFN5O5S and a molecular weight of 586.05 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide.

Molecular Properties

Compound Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide
PubChem CID146906938
Molecular FormulaC27H25ClFN5O5S
Molecular Weight586.05 g/mol
Exact Mass585.12
IUPAC Name3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide
SMILESCOc1ncc(-c2ccc3ncn(CC(C)C(=O)NC4CC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C27H25ClFN5O5S/c1-15(25(35)32-19-5-6-19)13-34-14-31-22-7-3-16(9-20(22)27(34)36)17-10-23(26(39-2)30-12-17)33-40(37,38)24-8-4-18(29)11-21(24)28/h3-4,7-12,14-15,19,33H,5-6,13H2,1-2H3,(H,32,35)
InChIKeyAAOBROJGIYHFTK-UHFFFAOYSA-N
XLogP3.98
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.05
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-N-cyclopropyl-2-methylpropanamide?
The IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide (CID 146906938) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide.
What is the SMILES notation for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide?
The canonical SMILES for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide is COc1ncc(-c2ccc3ncn(CC(C)C(=O)NC4CC4)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]-N-cyclopropyl-2-methylpropanamide?
The InChIKey is AAOBROJGIYHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O5S/c1-15(25(35)32-19-5-6-19)13-34-14-31-22-7-3-16(9-20(22)27(34)36)17-10-23(26(39-2)30-12-17)33-40(37,38)24-8-4-18(29)11-21(24)28/h3-4,7-12,14-15,19,33H,5-6,13H2,1-2H3,(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]-N-cyclopropyl-2-methylpropanamide?
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-N-cyclopropyl-2-methylpropanamide has a molecular weight of 586.05 g/mol, XLogP of 3.98, 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]-N-cyclopropyl-2-methylpropanamide is sourced from PubChem (CID 146906938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).