[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate

C44H50FN5O5 — CID 158256865

IUPAC[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(CCC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCN(C(C)C)CC6)cc5)c4)c3=O)CC2)cc1OC(C)=O
InChIInChI=1S/C44H50FN5O5/c1-29(2)48-22-20-47(21-23-48)28-33-10-15-34(16-11-33)35-6-5-7-38(25-35)49-42-39(26-36(45)27-46-42)43(52)50(44(49)53)37-17-12-31(13-18-37)8-9-32-14-19-40(54-4)41(24-32)55-30(3)51/h5-7,10-11,14-16,19,24-27,29,31,37H,8-9,12-13,17-18,20-23,28H2,1-4H3
InChIKeyGHJULYNIBZOIIU-UHFFFAOYSA-N
MW747.91 g/mol
LogP7.18
Rot. Bonds11

About [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate

[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate (PubChem CID 158256865) has the molecular formula C44H50FN5O5 and a molecular weight of 747.91 g/mol. Its IUPAC name is [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate
PubChem CID158256865
Molecular FormulaC44H50FN5O5
Molecular Weight747.91 g/mol
Exact Mass747.38
IUPAC Name[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(CCC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCN(C(C)C)CC6)cc5)c4)c3=O)CC2)cc1OC(C)=O
InChIInChI=1S/C44H50FN5O5/c1-29(2)48-22-20-47(21-23-48)28-33-10-15-34(16-11-33)35-6-5-7-38(25-35)49-42-39(26-36(45)27-46-42)43(52)50(44(49)53)37-17-12-31(13-18-37)8-9-32-14-19-40(54-4)41(24-32)55-30(3)51/h5-7,10-11,14-16,19,24-27,29,31,37H,8-9,12-13,17-18,20-23,28H2,1-4H3
InChIKeyGHJULYNIBZOIIU-UHFFFAOYSA-N
XLogP7.18
TPSA98.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate with MolForge

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Related Compounds

6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 159069222
2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide
CID 66824169
6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 160688857
3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 159570195
tert-butyl-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamic acid
CID 66824069
[4-[1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl] carbamate
CID 172838840
6-fluoro-1-[3-[2-(morpholin-4-ylmethyl)phenyl]phenyl]-3-[4-(2-oxopropyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 158807299
ethane;N-[4-[6-fluoro-1-[3-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-1H-benzimidazole-2-carboxamide
CID 143720108
6-fluoro-3-[4-(4-methyl-6-oxo-4,5-diazaspiro[2.3]hexan-5-yl)cyclohexyl]-1-[3-[4-[[methyl(prop-1-en-2-yl)amino]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 89187942
6-fluoro-N-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[3-(propan-2-ylamino)propyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-2,3-dihydroimidazo[1,2-a]pyridine-2-carboxamide
CID 70295357
3-(4-aminocyclohexyl)-6-fluoro-1-(3-pyridin-3-ylphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 70293396
1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-6-fluoro-3-[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoethyl]cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 160579213

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate (CID 158256865) is [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate is COc1ccc(CCC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCN(C(C)C)CC6)cc5)c4)c3=O)CC2)cc1OC(C)=O.
What is the InChIKey of [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate?
The InChIKey is GHJULYNIBZOIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50FN5O5/c1-29(2)48-22-20-47(21-23-48)28-33-10-15-34(16-11-33)35-6-5-7-38(25-35)49-42-39(26-36(45)27-46-42)43(52)50(44(49)53)37-17-12-31(13-18-37)8-9-32-14-19-40(54-4)41(24-32)55-30(3)51/h5-7,10-11,14-16,19,24-27,29,31,37H,8-9,12-13,17-18,20-23,28H2,1-4H3.
What are the key properties of [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate?
[5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate has a molecular weight of 747.91 g/mol, XLogP of 7.18, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[6-fluoro-2,4-dioxo-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]ethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 158256865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).