tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate

C33H41N11O3 — CID 142474195

IUPACtert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C33H41N11O3/c1-33(2,3)47-32(46)42-12-10-41(11-13-42)19-28-26(18-44(39-28)21-30(45)43-9-8-27-29(20-43)38-40-37-27)24-16-34-31(35-17-24)36-25-14-22-6-4-5-7-23(22)15-25/h4-7,16-18,25H,8-15,19-21H2,1-3H3,(H,34,35,36)(H,37,38,40)
InChIKeyVKTRKDFOFZQPAO-UHFFFAOYSA-N
MW639.77 g/mol
LogP2.68
Rot. Bonds7

About tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 142474195) has the molecular formula C33H41N11O3 and a molecular weight of 639.77 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID142474195
Molecular FormulaC33H41N11O3
Molecular Weight639.77 g/mol
Exact Mass639.34
IUPAC Nametert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C33H41N11O3/c1-33(2,3)47-32(46)42-12-10-41(11-13-42)19-28-26(18-44(39-28)21-30(45)43-9-8-27-29(20-43)38-40-37-27)24-16-34-31(35-17-24)36-25-14-22-6-4-5-7-23(22)15-25/h4-7,16-18,25H,8-15,19-21H2,1-3H3,(H,34,35,36)(H,37,38,40)
InChIKeyVKTRKDFOFZQPAO-UHFFFAOYSA-N
XLogP2.68
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Example 12-13
CID 141724150
Example 12-6
CID 142474224
Example 10-6
CID 135381570
Example 10-17
CID 135381940
Example 12-14
CID 135382011
Example 10-9
CID 135382409
Example 12-1
CID 135382568
Example 12-9
CID 135382586
2-(4-{2-[(2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl}-3-[2-(piperazin-1-yl)ethoxy]-1H-pyrazol-1-yl)-1-{1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-c]pyridin-5-yl}ethan-1-one
CID 135382644
Example 10-5
CID 135382680
Example 4-3
CID 141724114
Example 11-2
CID 141724120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (CID 142474195) is tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nn(CC(=O)N3CCc4n[nH]nc4C3)cc2-c2cnc(NC3Cc4ccccc4C3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VKTRKDFOFZQPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N11O3/c1-33(2,3)47-32(46)42-12-10-41(11-13-42)19-28-26(18-44(39-28)21-30(45)43-9-8-27-29(20-43)38-40-37-27)24-16-34-31(35-17-24)36-25-14-22-6-4-5-7-23(22)15-25/h4-7,16-18,25H,8-15,19-21H2,1-3H3,(H,34,35,36)(H,37,38,40).
What are the key properties of tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 639.77 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).