N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide

C33H37FN8O4S — CID 76901008

IUPACN-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide
SMILESCCC(Nc1nc(NCCOC)ncc1-c1cncc(S(=O)(=O)NC(C)(C)C)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H37FN8O4S/c1-6-26(30-39-27-14-10-13-25(34)28(27)31(43)42(30)22-11-8-7-9-12-22)38-29-24(20-37-32(40-29)36-15-16-46-5)21-17-23(19-35-18-21)47(44,45)41-33(2,3)4/h7-14,17-20,26,41H,6,15-16H2,1-5H3,(H2,36,37,38,40)
InChIKeyUKBUZYXHOAWQFV-UHFFFAOYSA-N
MW660.78 g/mol
LogP5.08
Rot. Bonds12

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

N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide (PubChem CID 76901008) has the molecular formula C33H37FN8O4S and a molecular weight of 660.78 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide
PubChem CID76901008
Molecular FormulaC33H37FN8O4S
Molecular Weight660.78 g/mol
Exact Mass660.26
IUPAC NameN-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide
SMILESCCC(Nc1nc(NCCOC)ncc1-c1cncc(S(=O)(=O)NC(C)(C)C)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C33H37FN8O4S/c1-6-26(30-39-27-14-10-13-25(34)28(27)31(43)42(30)22-11-8-7-9-12-22)38-29-24(20-37-32(40-29)36-15-16-46-5)21-17-23(19-35-18-21)47(44,45)41-33(2,3)4/h7-14,17-20,26,41H,6,15-16H2,1-5H3,(H2,36,37,38,40)
InChIKeyUKBUZYXHOAWQFV-UHFFFAOYSA-N
XLogP5.08
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide (CID 76901008) is N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide is CCC(Nc1nc(NCCOC)ncc1-c1cncc(S(=O)(=O)NC(C)(C)C)c1)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide?
The InChIKey is UKBUZYXHOAWQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O4S/c1-6-26(30-39-27-14-10-13-25(34)28(27)31(43)42(30)22-11-8-7-9-12-22)38-29-24(20-37-32(40-29)36-15-16-46-5)21-17-23(19-35-18-21)47(44,45)41-33(2,3)4/h7-14,17-20,26,41H,6,15-16H2,1-5H3,(H2,36,37,38,40).
What are the key properties of N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide has a molecular weight of 660.78 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propylamino]-2-(2-methoxyethylamino)pyrimidin-5-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 76901008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).