tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C48H58Cl2N12O4 — CID 158717697

IUPACtert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1.CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/2C24H29ClN6O2/c2*1-24(2,3)33-23(32)31-13-10-16(11-14-31)21-19(18-9-12-27-22(26-4)28-18)20(29-30-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyIJNHWFPPWOIQTA-UHFFFAOYSA-N
MW937.98 g/mol
LogP10.69
Rot. Bonds8

About tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 158717697) has the molecular formula C48H58Cl2N12O4 and a molecular weight of 937.98 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID158717697
Molecular FormulaC48H58Cl2N12O4
Molecular Weight937.98 g/mol
Exact Mass936.41
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1.CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/2C24H29ClN6O2/c2*1-24(2,3)33-23(32)31-13-10-16(11-14-31)21-19(18-9-12-27-22(26-4)28-18)20(29-30-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyIJNHWFPPWOIQTA-UHFFFAOYSA-N
XLogP10.69
TPSA192.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.98
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 10098896
3-benzyl-1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[2-(2-methoxypyrimidin-5-yl)-4-pyridinyl]urea
CID 156083552
4,4-difluorocyclohexan-1-amine;N-(4,4-difluorocyclohexyl)-6-(3-methylpyrazol-1-yl)-4-piperidin-4-ylpyridin-2-amine;methyl 4-[2-chloro-6-(3-methylpyrazol-1-yl)-4-pyridinyl]piperidine-1-carboxylate;hydrochloride
CID 160634875
1-[4-[3-(3-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one;1-[4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 160657114
2-iodopropane;propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 162051977
4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid
CID 169427718
tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-(cyclopentylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 11757075
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 10325677
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 21028284
4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine
CID 22953804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 158717697) is tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1.CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IJNHWFPPWOIQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H29ClN6O2/c2*1-24(2,3)33-23(32)31-13-10-16(11-14-31)21-19(18-9-12-27-22(26-4)28-18)20(29-30-21)15-5-7-17(25)8-6-15/h2*5-9,12,16H,10-11,13-14H2,1-4H3,(H,29,30)(H,26,27,28).
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 937.98 g/mol, XLogP of 10.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158717697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).