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

C31H35N7O3 — CID 157473316

IUPACtert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H35N7O3/c1-5-38-21-25(28(35-38)24-7-6-13-32-20-24)26-12-14-33-27(34-26)19-22-8-10-23(11-9-22)29(39)36-15-17-37(18-16-36)30(40)41-31(2,3)4/h6-14,20-21H,5,15-19H2,1-4H3
InChIKeyBVHIVWNNHIRWRX-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.71
Rot. Bonds6

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

tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 157473316) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
PubChem CID157473316
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Nametert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
SMILESCCn1cc(-c2ccnc(Cc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H35N7O3/c1-5-38-21-25(28(35-38)24-7-6-13-32-20-24)26-12-14-33-27(34-26)19-22-8-10-23(11-9-22)29(39)36-15-17-37(18-16-36)30(40)41-31(2,3)4/h6-14,20-21H,5,15-19H2,1-4H3
InChIKeyBVHIVWNNHIRWRX-UHFFFAOYSA-N
XLogP4.71
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Jqez5
CID 121322599
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 153572297
7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508
7-[(2-Methylimidazol-1-yl)methyl]-2-[(3-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572565
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
2-[(4-Ethyl-2-pyridinyl)methyl]-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 168271568
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-5-carboxamide
CID 46231351
1,3-diphenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]pyrazole-4-carboxamide
CID 46231352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate (CID 157473316) is tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate is CCn1cc(-c2ccnc(Cc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is BVHIVWNNHIRWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-5-38-21-25(28(35-38)24-7-6-13-32-20-24)26-12-14-33-27(34-26)19-22-8-10-23(11-9-22)29(39)36-15-17-37(18-16-36)30(40)41-31(2,3)4/h6-14,20-21H,5,15-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157473316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).