2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane

C37H37ClFN9O2S — CID 176937470

IUPAC2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane
SMILESCC.Cc1cc(NC(=O)COc2nc(N3CCNCC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)ccc1Sn1cnc(C2CC2)n1
InChIInChI=1S/C35H31ClFN9O2S.C2H6/c1-20-16-23(10-11-27(20)49-46-19-40-33(44-46)22-8-9-22)41-28(47)18-48-35-42-32-25(34(43-35)45-14-12-38-13-15-45)17-39-31(30(32)37)24-6-2-4-21-5-3-7-26(36)29(21)24;1-2/h2-7,10-11,16-17,19,22,38H,8-9,12-15,18H2,1H3,(H,41,47);1-2H3
InChIKeyWCQBTFKTIIIDIY-UHFFFAOYSA-N
MW726.28 g/mol
LogP7.42
Rot. Bonds9

About 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane

2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane (PubChem CID 176937470) has the molecular formula C37H37ClFN9O2S and a molecular weight of 726.28 g/mol. Its IUPAC name is 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane.

Molecular Properties

Compound Name2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane
PubChem CID176937470
Molecular FormulaC37H37ClFN9O2S
Molecular Weight726.28 g/mol
Exact Mass725.25
IUPAC Name2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane
SMILESCC.Cc1cc(NC(=O)COc2nc(N3CCNCC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)ccc1Sn1cnc(C2CC2)n1
InChIInChI=1S/C35H31ClFN9O2S.C2H6/c1-20-16-23(10-11-27(20)49-46-19-40-33(44-46)22-8-9-22)41-28(47)18-48-35-42-32-25(34(43-35)45-14-12-38-13-15-45)17-39-31(30(32)37)24-6-2-4-21-5-3-7-26(36)29(21)24;1-2/h2-7,10-11,16-17,19,22,38H,8-9,12-15,18H2,1H3,(H,41,47);1-2H3
InChIKeyWCQBTFKTIIIDIY-UHFFFAOYSA-N
XLogP7.42
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.28
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(3-tert-butyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]-2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetamide
CID 176937825
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988
(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 175889570
tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 154643873
tert-butyl 3-[2-[(1-aminocyclohexyl)methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165162913
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167680565
(3R,4R)-4-[3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]-3-methyloxetan-2-one
CID 168962041
acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
CID 172577249
3-[4-[(2Z)-2-(aminomethylidene)-3-methylideneaziridin-1-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-methyl-1,2,4-triazol-1-yl)sulfanyl]phenyl]propanamide
CID 176938070
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 167625701
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645553
5-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521279

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane?
The IUPAC name of 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane (CID 176937470) is 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane.
What is the SMILES notation for 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane?
The canonical SMILES for 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane is CC.Cc1cc(NC(=O)COc2nc(N3CCNCC3)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)ccc1Sn1cnc(C2CC2)n1.
What is the InChIKey of 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane?
The InChIKey is WCQBTFKTIIIDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClFN9O2S.C2H6/c1-20-16-23(10-11-27(20)49-46-19-40-33(44-46)22-8-9-22)41-28(47)18-48-35-42-32-25(34(43-35)45-14-12-38-13-15-45)17-39-31(30(32)37)24-6-2-4-21-5-3-7-26(36)29(21)24;1-2/h2-7,10-11,16-17,19,22,38H,8-9,12-15,18H2,1H3,(H,41,47);1-2H3.
What are the key properties of 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane?
2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane has a molecular weight of 726.28 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxy-N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfanyl]-3-methylphenyl]acetamide;ethane is sourced from PubChem (CID 176937470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).