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

C36H43FN6O4 — CID 66600288

IUPACtert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)n2)cc1
InChIInChI=1S/C36H43FN6O4/c1-25-39-32(31-19-28(21-38-34(31)37)22-41-15-17-42(18-16-41)35(44)47-36(2,3)4)20-33(40-25)43(23-26-7-11-29(45-5)12-8-26)24-27-9-13-30(46-6)14-10-27/h7-14,19-21H,15-18,22-24H2,1-6H3
InChIKeyLBQWXTODNHROMP-UHFFFAOYSA-N
MW642.78 g/mol
LogP6.26
Rot. Bonds10

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

tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 66600288) has the molecular formula C36H43FN6O4 and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID66600288
Molecular FormulaC36H43FN6O4
Molecular Weight642.78 g/mol
Exact Mass642.33
IUPAC Nametert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)n2)cc1
InChIInChI=1S/C36H43FN6O4/c1-25-39-32(31-19-28(21-38-34(31)37)22-41-15-17-42(18-16-41)35(44)47-36(2,3)4)20-33(40-25)43(23-26-7-11-29(45-5)12-8-26)24-27-9-13-30(46-6)14-10-27/h7-14,19-21H,15-18,22-24H2,1-6H3
InChIKeyLBQWXTODNHROMP-UHFFFAOYSA-N
XLogP6.26
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-fluoro-3-pyridinyl]acetic acid
CID 68515012
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527
tert-butyl 4-[(8-hydroxy-7-nitroquinolin-3-yl)methyl]piperazine-1-carboxylate
CID 166150226
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 167894701
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 66600288) is tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)n2)cc1.
What is the InChIKey of tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is LBQWXTODNHROMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O4/c1-25-39-32(31-19-28(21-38-34(31)37)22-41-15-17-42(18-16-41)35(44)47-36(2,3)4)20-33(40-25)43(23-26-7-11-29(45-5)12-8-26)24-27-9-13-30(46-6)14-10-27/h7-14,19-21H,15-18,22-24H2,1-6H3.
What are the key properties of tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66600288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).