tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate

C34H39ClN4O3 — CID 143373851

IUPACtert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3C=CC(C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)CC4)=CC3)n2)cc1
InChIInChI=1S/C34H39ClN4O3/c1-33(2,3)42-32(40)39-21-18-34(19-22-39,27-11-13-28(35)14-12-27)26-9-7-25(8-10-26)30-17-20-36-31(38-30)37-23-24-5-15-29(41-4)16-6-24/h5-7,9-17,20,25H,8,18-19,21-23H2,1-4H3,(H,36,37,38)
InChIKeyFKNTZVYDCPTBGY-UHFFFAOYSA-N
MW587.16 g/mol
LogP7.69
Rot. Bonds7

About tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate (PubChem CID 143373851) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
PubChem CID143373851
Molecular FormulaC34H39ClN4O3
Molecular Weight587.16 g/mol
Exact Mass586.27
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3C=CC(C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)CC4)=CC3)n2)cc1
InChIInChI=1S/C34H39ClN4O3/c1-33(2,3)42-32(40)39-21-18-34(19-22-39,27-11-13-28(35)14-12-27)26-9-7-25(8-10-26)30-17-20-36-31(38-30)37-23-24-5-15-29(41-4)16-6-24/h5-7,9-17,20,25H,8,18-19,21-23H2,1-4H3,(H,36,37,38)
InChIKeyFKNTZVYDCPTBGY-UHFFFAOYSA-N
XLogP7.69
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-[[4-(2-methylpropoxy)phenyl]methylamino]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 175433589
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
tert-butyl 4-[2-(methylamino)pyrimidin-4-yl]piperidine-1-carboxylate
CID 162748495
tert-butyl 10-[(4-methoxyphenyl)methylamino]-8-azaspiro[4.5]decane-8-carboxylate
CID 118238217
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 166834739
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate (CID 143373851) is tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(C3C=CC(C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)CC4)=CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
The InChIKey is FKNTZVYDCPTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-33(2,3)42-32(40)39-21-18-34(19-22-39,27-11-13-28(35)14-12-27)26-9-7-25(8-10-26)30-17-20-36-31(38-30)37-23-24-5-15-29(41-4)16-6-24/h5-7,9-17,20,25H,8,18-19,21-23H2,1-4H3,(H,36,37,38).
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate has a molecular weight of 587.16 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-[4-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]cyclohexa-1,5-dien-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143373851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).