tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C36H40ClFN8O2 — CID 155232754

IUPACtert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-19-18-45(21-25(46)12-15-39)33-27-20-40-31(26-8-4-6-22-7-5-9-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-16-44(17-14-23)24-10-11-24/h4-9,20,23-25H,10-14,16-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1
InChIKeyPNLQSBZZJPPGML-VWLOTQADSA-N
MW671.22 g/mol
LogP7.02
Rot. Bonds6

About tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 155232754) has the molecular formula C36H40ClFN8O2 and a molecular weight of 671.22 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID155232754
Molecular FormulaC36H40ClFN8O2
Molecular Weight671.22 g/mol
Exact Mass670.29
IUPAC Nametert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-19-18-45(21-25(46)12-15-39)33-27-20-40-31(26-8-4-6-22-7-5-9-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-16-44(17-14-23)24-10-11-24/h4-9,20,23-25H,10-14,16-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1
InChIKeyPNLQSBZZJPPGML-VWLOTQADSA-N
XLogP7.02
TPSA110.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 155232754) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is PNLQSBZZJPPGML-VWLOTQADSA-N. The full InChI is InChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-19-18-45(21-25(46)12-15-39)33-27-20-40-31(26-8-4-6-22-7-5-9-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-16-44(17-14-23)24-10-11-24/h4-9,20,23-25H,10-14,16-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 671.22 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155232754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).