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

C33H29FN8O3S — CID 76901005

IUPAC5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccccc2C)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H29FN8O3S/c1-3-26(31-39-28-15-9-13-25(34)29(28)32(43)42(31)22-11-5-4-6-12-22)38-30-24(19-37-33(35)40-30)21-16-23(18-36-17-21)46(44,45)41-27-14-8-7-10-20(27)2/h4-19,26,41H,3H2,1-2H3,(H3,35,37,38,40)
InChIKeyYDHHEWPCBQAMKX-UHFFFAOYSA-N
MW636.71 g/mol
LogP5.63
Rot. Bonds9

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

5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide (PubChem CID 76901005) has the molecular formula C33H29FN8O3S and a molecular weight of 636.71 g/mol. Its IUPAC name is 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
PubChem CID76901005
Molecular FormulaC33H29FN8O3S
Molecular Weight636.71 g/mol
Exact Mass636.21
IUPAC Name5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide
SMILESCCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccccc2C)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H29FN8O3S/c1-3-26(31-39-28-15-9-13-25(34)29(28)32(43)42(31)22-11-5-4-6-12-22)38-30-24(19-37-33(35)40-30)21-16-23(18-36-17-21)46(44,45)41-27-14-8-7-10-20(27)2/h4-19,26,41H,3H2,1-2H3,(H3,35,37,38,40)
InChIKeyYDHHEWPCBQAMKX-UHFFFAOYSA-N
XLogP5.63
TPSA157.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 55.63
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-(2-methylphenyl)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-(2-methylphenyl)pyridine-3-sulfonamide (CID 76901005) is 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)pyridine-3-sulfonamide is CCC(Nc1nc(N)ncc1-c1cncc(S(=O)(=O)Nc2ccccc2C)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-(2-methylphenyl)pyridine-3-sulfonamide?
The InChIKey is YDHHEWPCBQAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN8O3S/c1-3-26(31-39-28-15-9-13-25(34)29(28)32(43)42(31)22-11-5-4-6-12-22)38-30-24(19-37-33(35)40-30)21-16-23(18-36-17-21)46(44,45)41-27-14-8-7-10-20(27)2/h4-19,26,41H,3H2,1-2H3,(H3,35,37,38,40).
What are the key properties of 5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide?
5-[2-amino-4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]pyrimidin-5-yl]-N-(2-methylphenyl)pyridine-3-sulfonamide has a molecular weight of 636.71 g/mol, XLogP of 5.63, 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-(2-methylphenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 76901005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).