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

C36H40ClFN8O2 — CID 155629911

IUPACtert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-18-17-45(21-25(46)19-39-4)33-27-20-40-31(26-9-5-7-22-8-6-10-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-15-44(16-14-23)24-11-12-24/h5-10,20,23-25H,11-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1
InChIKeyCCTXGPZEOCKEIE-VWLOTQADSA-N
MW671.22 g/mol
LogP7.02
Rot. Bonds6

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

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155629911) has the molecular formula C36H40ClFN8O2 and a molecular weight of 671.22 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID155629911
Molecular FormulaC36H40ClFN8O2
Molecular Weight671.22 g/mol
Exact Mass670.29
IUPAC Nametert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-18-17-45(21-25(46)19-39-4)33-27-20-40-31(26-9-5-7-22-8-6-10-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-15-44(16-14-23)24-11-12-24/h5-10,20,23-25H,11-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1
InChIKeyCCTXGPZEOCKEIE-VWLOTQADSA-N
XLogP7.02
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
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 ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
US11453683, Example 177
CID 156124701
US11453683, Example 176
CID 156124709
US11453683, Example 356
CID 156124736
US11453683, Example 35
CID 156124802
US11453683, Example 127
CID 156124887
US11453683, Example 128
CID 156124888
US11453683, Example 131
CID 156124894
US11453683, Example 125
CID 156124902
US11453683, Example 357
CID 156124909
US11453683, Example 398
CID 156124967
US11453683, Example 280
CID 156125015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155629911) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is CCTXGPZEOCKEIE-VWLOTQADSA-N. The full InChI is InChI=1S/C36H40ClFN8O2/c1-36(2,3)48-35(47)46-18-17-45(21-25(46)19-39-4)33-27-20-40-31(26-9-5-7-22-8-6-10-28(37)29(22)26)30(38)32(27)42-34(43-33)41-23-13-15-44(16-14-23)24-11-12-24/h5-10,20,23-25H,11-19,21H2,1-3H3,(H,41,42,43)/t25-/m0/s1.
What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 671.22 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155629911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).