6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C29H26ClFN8O — CID 51353942

IUPAC6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ncccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C29H26ClFN8O/c1-2-39-27-19(14-22(28(39)40)21-6-4-18(15-23(21)30)26-33-8-3-9-34-26)17-35-29(37-27)36-20-5-7-25(24(31)16-20)38-12-10-32-11-13-38/h3-9,14-17,32H,2,10-13H2,1H3,(H,35,36,37)
InChIKeyUIJAVBOQHMBCJX-UHFFFAOYSA-N
MW557.03 g/mol
LogP4.88
Rot. Bonds6

About 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 51353942) has the molecular formula C29H26ClFN8O and a molecular weight of 557.03 g/mol. Its IUPAC name is 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID51353942
Molecular FormulaC29H26ClFN8O
Molecular Weight557.03 g/mol
Exact Mass556.19
IUPAC Name6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3ncccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C29H26ClFN8O/c1-2-39-27-19(14-22(28(39)40)21-6-4-18(15-23(21)30)26-33-8-3-9-34-26)17-35-29(37-27)36-20-5-7-25(24(31)16-20)38-12-10-32-11-13-38/h3-9,14-17,32H,2,10-13H2,1H3,(H,35,36,37)
InChIKeyUIJAVBOQHMBCJX-UHFFFAOYSA-N
XLogP4.88
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.03
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one 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

PD-180970
CID 5311104
2,4-Bisanilinopyrimidine, 10
CID 44139710
8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(3-fluoro-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 162642759
Frax597
CID 70934541
8-[(Trans-5-Amino-1,3-Dioxan-2-Yl)methyl]-6-[2-Chloro-4-(6-Methylpyridin-2-Yl)phenyl]-2-(Methylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 91664373
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 34
CID 5327881
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 51353942) is 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3ncccn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UIJAVBOQHMBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN8O/c1-2-39-27-19(14-22(28(39)40)21-6-4-18(15-23(21)30)26-33-8-3-9-34-26)17-35-29(37-27)36-20-5-7-25(24(31)16-20)38-12-10-32-11-13-38/h3-9,14-17,32H,2,10-13H2,1H3,(H,35,36,37).
What are the key properties of 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 557.03 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-pyrimidin-2-ylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 51353942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).