benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C28H25ClF4N6O2 — CID 134326408

IUPACbenzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CCC1CN(c2nc(Cl)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H25ClF4N6O2/c29-26-35-22-16-37(23-8-4-7-21(30)24(23)28(31,32)33)12-10-20(22)25(36-26)38-13-14-39(19(15-38)9-11-34)27(40)41-17-18-5-2-1-3-6-18/h1-8,19H,9-10,12-17H2
InChIKeyXRTLCJYFWHUQKV-UHFFFAOYSA-N
MW588.99 g/mol
LogP5.59
Rot. Bonds5

About benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 134326408) has the molecular formula C28H25ClF4N6O2 and a molecular weight of 588.99 g/mol. Its IUPAC name is benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID134326408
Molecular FormulaC28H25ClF4N6O2
Molecular Weight588.99 g/mol
Exact Mass588.17
IUPAC Namebenzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CCC1CN(c2nc(Cl)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H25ClF4N6O2/c29-26-35-22-16-37(23-8-4-7-21(30)24(23)28(31,32)33)12-10-20(22)25(36-26)38-13-14-39(19(15-38)9-11-34)27(40)41-17-18-5-2-1-3-6-18/h1-8,19H,9-10,12-17H2
InChIKeyXRTLCJYFWHUQKV-UHFFFAOYSA-N
XLogP5.59
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-YL)-2-chloro-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 132145316
(S)-tert-Butyl 4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-(methylthio)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 134325681
Benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-YL]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxylate
CID 46050267
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050608
Phenylmethyl{(3R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-4-pyrimidinyl]-3-piperidinyl}carbamate
CID 58504428
Phenylmethyl{(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate
CID 58504609
2-Amino-4-[4-(benzyloxycarbonyl)-piperazin-1-yl]-6-(4-fluorophenyl)-pyrido[3,2-d]pyrimidine
CID 59647745
(S)-4-[2-amino-6-(4-fluorophenyl)-pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic Acid Benzyl Ester
CID 59647828
Benzyl 4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 68917203
benzyl N-[(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
CID 70669166
benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806790
benzyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
CID 76806903

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 134326408) is benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is N#CCC1CN(c2nc(Cl)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is XRTLCJYFWHUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N6O2/c29-26-35-22-16-37(23-8-4-7-21(30)24(23)28(31,32)33)12-10-20(22)25(36-26)38-13-14-39(19(15-38)9-11-34)27(40)41-17-18-5-2-1-3-6-18/h1-8,19H,9-10,12-17H2.
What are the key properties of benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 588.99 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).