5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide

C32H25ClF2N8O3S — CID 76900817

IUPAC5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H25ClF2N8O3S/c1-2-26(30-40-27-10-6-9-25(35)28(27)31(44)43(30)20-7-4-3-5-8-20)39-29-22(17-38-32(36)41-29)18-13-21(16-37-15-18)47(45,46)42-19-11-12-24(34)23(33)14-19/h3-17,26,42H,2H2,1H3,(H3,36,38,39,41)
InChIKeyWLVFVBWMFKURRM-UHFFFAOYSA-N
MW675.12 g/mol
LogP6.12
Rot. Bonds9

About 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide

5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide (PubChem CID 76900817) has the molecular formula C32H25ClF2N8O3S and a molecular weight of 675.12 g/mol. Its IUPAC name is 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide
PubChem CID76900817
Molecular FormulaC32H25ClF2N8O3S
Molecular Weight675.12 g/mol
Exact Mass674.14
IUPAC Name5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H25ClF2N8O3S/c1-2-26(30-40-27-10-6-9-25(35)28(27)31(44)43(30)20-7-4-3-5-8-20)39-29-22(17-38-32(36)41-29)18-13-21(16-37-15-18)47(45,46)42-19-11-12-24(34)23(33)14-19/h3-17,26,42H,2H2,1H3,(H3,36,38,39,41)
InChIKeyWLVFVBWMFKURRM-UHFFFAOYSA-N
XLogP6.12
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.12
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide (CID 76900817) is 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide is CCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide?
The InChIKey is WLVFVBWMFKURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF2N8O3S/c1-2-26(30-40-27-10-6-9-25(35)28(27)31(44)43(30)20-7-4-3-5-8-20)39-29-22(17-38-32(36)41-29)18-13-21(16-37-15-18)47(45,46)42-19-11-12-24(34)23(33)14-19/h3-17,26,42H,2H2,1H3,(H3,36,38,39,41).
What are the key properties of 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide?
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide has a molecular weight of 675.12 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(3-chloro-4-fluorophenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 76900817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).