tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate

C31H36N6O2 — CID 160805242

IUPACtert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H36N6O2/c1-5-37-21-26(29(35-37)24-8-6-15-32-19-24)27-14-16-33-28(34-27)18-22-10-12-23(13-11-22)25-9-7-17-36(20-25)30(38)39-31(2,3)4/h6,8,10-16,19,21,25H,5,7,9,17-18,20H2,1-4H3
InChIKeySDPHNGODVWXPNE-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 160805242) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID160805242
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Nametert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H36N6O2/c1-5-37-21-26(29(35-37)24-8-6-15-32-19-24)27-14-16-33-28(34-27)18-22-10-12-23(13-11-22)25-9-7-17-36(20-25)30(38)39-31(2,3)4/h6,8,10-16,19,21,25H,5,7,9,17-18,20H2,1-4H3
InChIKeySDPHNGODVWXPNE-UHFFFAOYSA-N
XLogP6.13
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 142395344
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]methyl]-4-[1-(2-methoxyethyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidine
CID 159444917
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
N-[3,5-difluoro-4-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 146239609
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142395521
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-(6-methoxy-3-pyridinyl)piperidine-1-carboxylate
CID 163238292
1-[6-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-dimethylpentan-2-one
CID 146239613

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate (CID 160805242) is tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate is CCn1cc(-c2ccnc(Cc3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is SDPHNGODVWXPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-5-37-21-26(29(35-37)24-8-6-15-32-19-24)27-14-16-33-28(34-27)18-22-10-12-23(13-11-22)25-9-7-17-36(20-25)30(38)39-31(2,3)4/h6,8,10-16,19,21,25H,5,7,9,17-18,20H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 160805242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).