tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C36H38ClF2N7O3 — CID 154644415

IUPACtert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H38ClF2N7O3/c1-35(2,3)49-34(47)46-18-17-44(20-23(46)11-14-40)32-25-19-41-30(24-8-4-7-22-9-10-26(38)28(37)27(22)24)29(39)31(25)42-33(43-32)48-21-36-12-5-15-45(36)16-6-13-36/h4,7-10,19,23H,5-6,11-13,15-18,20-21H2,1-3H3/t23-/m0/s1
InChIKeyUQTCNFPAYRMZFA-QHCPKHFHSA-N
MW690.20 g/mol
LogP7.12
Rot. Bonds6

About tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154644415) has the molecular formula C36H38ClF2N7O3 and a molecular weight of 690.20 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154644415
Molecular FormulaC36H38ClF2N7O3
Molecular Weight690.20 g/mol
Exact Mass689.27
IUPAC Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C36H38ClF2N7O3/c1-35(2,3)49-34(47)46-18-17-44(20-23(46)11-14-40)32-25-19-41-30(24-8-4-7-22-9-10-26(38)28(37)27(22)24)29(39)31(25)42-33(43-32)48-21-36-12-5-15-45(36)16-6-13-36/h4,7-10,19,23H,5-6,11-13,15-18,20-21H2,1-3H3/t23-/m0/s1
InChIKeyUQTCNFPAYRMZFA-QHCPKHFHSA-N
XLogP7.12
TPSA107.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154644415) is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is UQTCNFPAYRMZFA-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H38ClF2N7O3/c1-35(2,3)49-34(47)46-18-17-44(20-23(46)11-14-40)32-25-19-41-30(24-8-4-7-22-9-10-26(38)28(37)27(22)24)29(39)31(25)42-33(43-32)48-21-36-12-5-15-45(36)16-6-13-36/h4,7-10,19,23H,5-6,11-13,15-18,20-21H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 690.20 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154644415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).