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

C34H38N8O2 — CID 157331691

IUPACtert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C34H38N8O2/c1-5-41-23-29(32(39-41)26-7-6-15-35-20-26)30-12-16-36-31(38-30)19-24-8-10-25(11-9-24)27-21-37-42(22-27)28-13-17-40(18-14-28)33(43)44-34(2,3)4/h6-12,15-16,20-23,28H,5,13-14,17-19H2,1-4H3
InChIKeyBFJAUJXWHQTBPD-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.45
Rot. Bonds7

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

tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 157331691) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID157331691
Molecular FormulaC34H38N8O2
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC Nametert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C34H38N8O2/c1-5-41-23-29(32(39-41)26-7-6-15-35-20-26)30-12-16-36-31(38-30)19-24-8-10-25(11-9-24)27-21-37-42(22-27)28-13-17-40(18-14-28)33(43)44-34(2,3)4/h6-12,15-16,20-23,28H,5,13-14,17-19H2,1-4H3
InChIKeyBFJAUJXWHQTBPD-UHFFFAOYSA-N
XLogP6.45
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
1-{1-[4-(6-phenyl-pyrazolo[1,5-a]pyrimidin-5-yl)-benzyl]-piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 68752707
1-[4-[[4-[2-[2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 118364765
1-[4-[[4-[2-[3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 118364786
US10023570, Example 265
CID 124199391
tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
CID 138500169
US11208400, Example 33
CID 163200951
Tert-butyl 5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]indole-1-carboxylate
CID 127049792
tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
CID 127052540
4-{4-[8-(1-(4-Fluoro-phenyl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839492
4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 157331691) is tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CCn1cc(-c2ccnc(Cc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BFJAUJXWHQTBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-5-41-23-29(32(39-41)26-7-6-15-35-20-26)30-12-16-36-31(38-30)19-24-8-10-25(11-9-24)27-21-37-42(22-27)28-13-17-40(18-14-28)33(43)44-34(2,3)4/h6-12,15-16,20-23,28H,5,13-14,17-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 590.73 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157331691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).