[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate

C35H36ClFN8O4 — CID 153292258

IUPAC[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate
SMILESCNC(=O)OC/C=C/C(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C35H36ClFN8O4/c1-20(2)28-32(29(21(3)4)41-19-40-28)45-33-23(17-25(36)30(42-33)22-9-6-7-10-26(22)37)31(24(18-38)34(45)47)44-14-12-43(13-15-44)27(46)11-8-16-49-35(48)39-5/h6-11,17,19-21H,12-16H2,1-5H3,(H,39,48)/b11-8+
InChIKeyOCADEGIBFHWNME-DHZHZOJOSA-N
MW687.18 g/mol
LogP5.31
Rot. Bonds8

About [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate

[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate (PubChem CID 153292258) has the molecular formula C35H36ClFN8O4 and a molecular weight of 687.18 g/mol. Its IUPAC name is [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate.

Molecular Properties

Compound Name[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate
PubChem CID153292258
Molecular FormulaC35H36ClFN8O4
Molecular Weight687.18 g/mol
Exact Mass686.25
IUPAC Name[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate
SMILESCNC(=O)OC/C=C/C(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C35H36ClFN8O4/c1-20(2)28-32(29(21(3)4)41-19-40-28)45-33-23(17-25(36)30(42-33)22-9-6-7-10-26(22)37)31(24(18-38)34(45)47)44-14-12-43(13-15-44)27(46)11-8-16-49-35(48)39-5/h6-11,17,19-21H,12-16H2,1-5H3,(H,39,48)/b11-8+
InChIKeyOCADEGIBFHWNME-DHZHZOJOSA-N
XLogP5.31
TPSA146.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.18
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate?
The IUPAC name of [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate (CID 153292258) is [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate.
What is the SMILES notation for [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate?
The canonical SMILES for [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate is CNC(=O)OC/C=C/C(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate?
The InChIKey is OCADEGIBFHWNME-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H36ClFN8O4/c1-20(2)28-32(29(21(3)4)41-19-40-28)45-33-23(17-25(36)30(42-33)22-9-6-7-10-26(22)37)31(24(18-38)34(45)47)44-14-12-43(13-15-44)27(46)11-8-16-49-35(48)39-5/h6-11,17,19-21H,12-16H2,1-5H3,(H,39,48)/b11-8+.
What are the key properties of [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate?
[(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate has a molecular weight of 687.18 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[6-chloro-3-cyano-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazin-1-yl]-4-oxobut-2-enyl] N-methylcarbamate is sourced from PubChem (CID 153292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).