tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate

C42H47F4N9O5 — CID 66612100

IUPACtert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C42H47F4N9O5/c1-26-49-37(52-39(50-26)55(24-27-8-12-31(57-5)13-9-27)25-28-10-14-32(58-6)15-11-28)33-20-29(22-47-36(33)51-30-21-34(43)38(59-7)48-23-30)35(42(44,45)46)53-16-18-54(19-17-53)40(56)60-41(2,3)4/h8-15,20-23,35H,16-19,24-25H2,1-7H3,(H,47,51)
InChIKeySBLYTOQTUFMAAJ-UHFFFAOYSA-N
MW833.89 g/mol
LogP7.91
Rot. Bonds13

About tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate (PubChem CID 66612100) has the molecular formula C42H47F4N9O5 and a molecular weight of 833.89 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate
PubChem CID66612100
Molecular FormulaC42H47F4N9O5
Molecular Weight833.89 g/mol
Exact Mass833.36
IUPAC Nametert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C42H47F4N9O5/c1-26-49-37(52-39(50-26)55(24-27-8-12-31(57-5)13-9-27)25-28-10-14-32(58-6)15-11-28)33-20-29(22-47-36(33)51-30-21-34(43)38(59-7)48-23-30)35(42(44,45)46)53-16-18-54(19-17-53)40(56)60-41(2,3)4/h8-15,20-23,35H,16-19,24-25H2,1-7H3,(H,47,51)
InChIKeySBLYTOQTUFMAAJ-UHFFFAOYSA-N
XLogP7.91
TPSA140.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]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 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate (CID 66612100) is tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(N4CCN(C(=O)OC(C)(C)C)CC4)C(F)(F)F)cnc3Nc3cnc(OC)c(F)c3)n2)cc1.
What is the InChIKey of tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
The InChIKey is SBLYTOQTUFMAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F4N9O5/c1-26-49-37(52-39(50-26)55(24-27-8-12-31(57-5)13-9-27)25-28-10-14-32(58-6)15-11-28)33-20-29(22-47-36(33)51-30-21-34(43)38(59-7)48-23-30)35(42(44,45)46)53-16-18-54(19-17-53)40(56)60-41(2,3)4/h8-15,20-23,35H,16-19,24-25H2,1-7H3,(H,47,51).
What are the key properties of tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate has a molecular weight of 833.89 g/mol, XLogP of 7.91, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]piperazine-1-carboxylate is sourced from PubChem (CID 66612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).