N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide

C25H21N5O4S — CID 171546685

IUPACN-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
SMILESC#Cc1cc(=O)n(-c2cccc(NS(=O)(=O)C3CC3)c2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C25H21N5O4S/c1-3-16-13-23(31)30(18-8-6-7-17(14-18)29-35(32,33)19-11-12-19)24-20(16)15-26-25(28-24)27-21-9-4-5-10-22(21)34-2/h1,4-10,13-15,19,29H,11-12H2,2H3,(H,26,27,28)
InChIKeyMHUSRHNLYBZCLA-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.42
Rot. Bonds7

About N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide

N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide (PubChem CID 171546685) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
PubChem CID171546685
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC NameN-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide
SMILESC#Cc1cc(=O)n(-c2cccc(NS(=O)(=O)C3CC3)c2)c2nc(Nc3ccccc3OC)ncc12
InChIInChI=1S/C25H21N5O4S/c1-3-16-13-23(31)30(18-8-6-7-17(14-18)29-35(32,33)19-11-12-19)24-20(16)15-26-25(28-24)27-21-9-4-5-10-22(21)34-2/h1,4-10,13-15,19,29H,11-12H2,2H3,(H,26,27,28)
InChIKeyMHUSRHNLYBZCLA-UHFFFAOYSA-N
XLogP3.42
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(4-aminophenyl)-5-ethynyl-2-(2-methoxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 171547514
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]methanesulfonamide
CID 171547105
N-[3-[2-(2-methoxyanilino)-7-oxo-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-8-yl]phenyl]acetamide
CID 171546711
2-(dimethylamino)-N-[4-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-N-methylacetamide
CID 171546846
2-(2-methoxyanilino)-8-(4-nitrophenyl)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171546757
5-ethenyl-2-(2-methoxyanilino)-8-(4-methoxyphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547303
N-[3-[2-[4-[4-(8-aminooctyl)piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 171445099
5-ethynyl-2-[4-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171546686
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
[6-cyano-2-(2-methoxyanilino)-7-oxo-8-phenylpyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 171546860
8-cyclopentyl-5-ethynyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171547313

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide (CID 171546685) is N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide is C#Cc1cc(=O)n(-c2cccc(NS(=O)(=O)C3CC3)c2)c2nc(Nc3ccccc3OC)ncc12.
What is the InChIKey of N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is MHUSRHNLYBZCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-3-16-13-23(31)30(18-8-6-7-17(14-18)29-35(32,33)19-11-12-19)24-20(16)15-26-25(28-24)27-21-9-4-5-10-22(21)34-2/h1,4-10,13-15,19,29H,11-12H2,2H3,(H,26,27,28).
What are the key properties of N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide?
N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 487.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-ethynyl-2-(2-methoxyanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 171546685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).