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

C29H37ClN6O4 — CID 10325677

IUPACtert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(OCCN3CCOCC3)n2)CC1
InChIInChI=1S/C29H37ClN6O4/c1-29(2,3)40-28(37)36-12-9-21(10-13-36)26-24(25(33-34-26)20-4-6-22(30)7-5-20)23-8-11-31-27(32-23)39-19-16-35-14-17-38-18-15-35/h4-8,11,21H,9-10,12-19H2,1-3H3,(H,33,34)
InChIKeyAUZUUZFTNDLOPO-UHFFFAOYSA-N
MW569.11 g/mol
LogP5.01
Rot. Bonds7

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

tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 10325677) has the molecular formula C29H37ClN6O4 and a molecular weight of 569.11 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID10325677
Molecular FormulaC29H37ClN6O4
Molecular Weight569.11 g/mol
Exact Mass568.26
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(OCCN3CCOCC3)n2)CC1
InChIInChI=1S/C29H37ClN6O4/c1-29(2,3)40-28(37)36-12-9-21(10-13-36)26-24(25(33-34-26)20-4-6-22(30)7-5-20)23-8-11-31-27(32-23)39-19-16-35-14-17-38-18-15-35/h4-8,11,21H,9-10,12-19H2,1-3H3,(H,33,34)
InChIKeyAUZUUZFTNDLOPO-UHFFFAOYSA-N
XLogP5.01
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.11
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)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
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
(1S,2S)-2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)cyclopentanol
CID 46865979
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
4-(3-(4-chlorophenyl)-5-(1-(pyridin-4-ylmethyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884730
4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 46884779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 10325677) is tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(OCCN3CCOCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AUZUUZFTNDLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4/c1-29(2,3)40-28(37)36-12-9-21(10-13-36)26-24(25(33-34-26)20-4-6-22(30)7-5-20)23-8-11-31-27(32-23)39-19-16-35-14-17-38-18-15-35/h4-8,11,21H,9-10,12-19H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 569.11 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(2-morpholin-4-ylethoxy)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10325677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).