tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

C29H32N8O3 — CID 135497802

IUPACtert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)nc5)cc34)nc12
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(38)37-12-10-36(11-13-37)23-9-8-18(15-30-23)20-14-21-25(34-35-26(21)31-16-20)27-32-22-7-5-6-19(17-39-4)24(22)33-27/h5-9,14-16H,10-13,17H2,1-4H3,(H,32,33)(H,31,34,35)
InChIKeyJXZJMCDASYJLIV-UHFFFAOYSA-N
MW540.63 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 135497802) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID135497802
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Nametert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)nc5)cc34)nc12
InChIInChI=1S/C29H32N8O3/c1-29(2,3)40-28(38)37-12-10-36(11-13-37)23-9-8-18(15-30-23)20-14-21-25(34-35-26(21)31-16-20)27-32-22-7-5-6-19(17-39-4)24(22)33-27/h5-9,14-16H,10-13,17H2,1-4H3,(H,32,33)(H,31,34,35)
InChIKeyJXZJMCDASYJLIV-UHFFFAOYSA-N
XLogP4.77
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
CID 25218690
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 23646546
(5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)-N-methylmethanamine
CID 135497791
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylpyridin-3-yl)methyl)ethanamine
CID 135497794
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497800
N-((5-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)propan-1-amine
CID 135497814
(2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazol-4-yl)methanol
CID 135497853
4-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497854
4-(3-(4-(isopropoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497877
3-(3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)quinoline
CID 135497878
3-(4-(methoxymethyl)-1H-benzo[d]imidazol-2-yl)-5-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine
CID 135497879
3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2H-pyrazolo[3,4-b]pyridine
CID 135497881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 135497802) is tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)nc5)cc34)nc12.
What is the InChIKey of tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JXZJMCDASYJLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-29(2,3)40-28(38)37-12-10-36(11-13-37)23-9-8-18(15-30-23)20-14-21-25(34-35-26(21)31-16-20)27-32-22-7-5-6-19(17-39-4)24(22)33-27/h5-9,14-16H,10-13,17H2,1-4H3,(H,32,33)(H,31,34,35).
What are the key properties of tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 540.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 135497802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).