tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate

C49H55F2N7O6 — CID 143720304

IUPACtert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(-n4c(=O)n(CCC5CCC(CCCCC(=O)c6cn7cc(F)ccc7n6)CC5)c(=O)c5cc(F)cnc54)c3)c(O)c2)CC1
InChIInChI=1S/C49H55F2N7O6/c1-49(2,3)64-48(63)55-23-21-54(22-24-55)29-34-15-17-39(43(60)25-34)35-8-6-9-38(26-35)58-45-40(27-37(51)28-52-45)46(61)57(47(58)62)20-19-33-13-11-32(12-14-33)7-4-5-10-42(59)41-31-56-30-36(50)16-18-44(56)53-41/h6,8-9,15-18,25-28,30-33,60H,4-5,7,10-14,19-24,29H2,1-3H3
InChIKeyBERCGTDMCXRROL-UHFFFAOYSA-N
MW876.02 g/mol
LogP8.54
Rot. Bonds13

About tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 143720304) has the molecular formula C49H55F2N7O6 and a molecular weight of 876.02 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate
PubChem CID143720304
Molecular FormulaC49H55F2N7O6
Molecular Weight876.02 g/mol
Exact Mass875.42
IUPAC Nametert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(-n4c(=O)n(CCC5CCC(CCCCC(=O)c6cn7cc(F)ccc7n6)CC5)c(=O)c5cc(F)cnc54)c3)c(O)c2)CC1
InChIInChI=1S/C49H55F2N7O6/c1-49(2,3)64-48(63)55-23-21-54(22-24-55)29-34-15-17-39(43(60)25-34)35-8-6-9-38(26-35)58-45-40(27-37(51)28-52-45)46(61)57(47(58)62)20-19-33-13-11-32(12-14-33)7-4-5-10-42(59)41-31-56-30-36(50)16-18-44(56)53-41/h6,8-9,15-18,25-28,30-33,60H,4-5,7,10-14,19-24,29H2,1-3H3
InChIKeyBERCGTDMCXRROL-UHFFFAOYSA-N
XLogP8.54
TPSA144.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.02
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[4-[3-[6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]butyl]-N-methylcarbamate
CID 159245944
N-[4-[2-[1-[3-[4-[(dimethylamino)methyl]-2-hydroxyphenyl]phenyl]-6-methyl-2,4-dioxo-1,8-naphthyridin-3-yl]ethyl]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 143720323
[4-[6-fluoro-1-[3-(2-formyl-4-hydroxyphenyl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-[(6-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]carbamic acid
CID 87468324
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-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 163451534
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
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
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
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
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
6-fluoro-1-[3-(4-hydroxy-2-methylphenyl)phenyl]-3-[4-(methylamino)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione;6-fluoroimidazo[1,2-a]pyridine;N-methylpropan-2-amine
CID 143720123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate (CID 143720304) is tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(-n4c(=O)n(CCC5CCC(CCCCC(=O)c6cn7cc(F)ccc7n6)CC5)c(=O)c5cc(F)cnc54)c3)c(O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BERCGTDMCXRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55F2N7O6/c1-49(2,3)64-48(63)55-23-21-54(22-24-55)29-34-15-17-39(43(60)25-34)35-8-6-9-38(26-35)58-45-40(27-37(51)28-52-45)46(61)57(47(58)62)20-19-33-13-11-32(12-14-33)7-4-5-10-42(59)41-31-56-30-36(50)16-18-44(56)53-41/h6,8-9,15-18,25-28,30-33,60H,4-5,7,10-14,19-24,29H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 876.02 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[6-fluoro-3-[2-[4-[5-(6-fluoroimidazo[1,2-a]pyridin-2-yl)-5-oxopentyl]cyclohexyl]ethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]-3-hydroxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143720304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).