tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C27H35ClFN7O2 — CID 10098896

IUPACtert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H35ClFN7O2/c1-27(2,3)38-26(37)36-13-9-17(10-14-36)23-22(21-8-11-30-25(32-21)31-12-15-35(4)5)24(34-33-23)19-7-6-18(28)16-20(19)29/h6-8,11,16-17H,9-10,12-15H2,1-5H3,(H,33,34)(H,30,31,32)
InChIKeyZQABUPZFBNHGDS-UHFFFAOYSA-N
MW544.08 g/mol
LogP5.41
Rot. Bonds7

About tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 10098896) has the molecular formula C27H35ClFN7O2 and a molecular weight of 544.08 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID10098896
Molecular FormulaC27H35ClFN7O2
Molecular Weight544.08 g/mol
Exact Mass543.25
IUPAC Nametert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C27H35ClFN7O2/c1-27(2,3)38-26(37)36-13-9-17(10-14-36)23-22(21-8-11-30-25(32-21)31-12-15-35(4)5)24(34-33-23)19-7-6-18(28)16-20(19)29/h6-8,11,16-17H,9-10,12-15H2,1-5H3,(H,33,34)(H,30,31,32)
InChIKeyZQABUPZFBNHGDS-UHFFFAOYSA-N
XLogP5.41
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
4-(3-(4-chlorophenyl)-5-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 9844883
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-isopropylpyrimidin-2-amine
CID 44591675
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-cyclohexylpyrimidin-2-amine
CID 44591677
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-1-ol
CID 46884695
4-(3-(4-chlorophenyl)-5-(1-(tetrahydrofuran-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884696
4-(3-(4-chlorophenyl)-5-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CN(C)CCNc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ZQABUPZFBNHGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN7O2/c1-27(2,3)38-26(37)36-13-9-17(10-14-36)23-22(21-8-11-30-25(32-21)31-12-15-35(4)5)24(34-33-23)19-7-6-18(28)16-20(19)29/h6-8,11,16-17H,9-10,12-15H2,1-5H3,(H,33,34)(H,30,31,32).
What are the key properties of tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 544.08 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10098896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).