3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea

C38H56N8O3Si — CID 171424201

IUPAC3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea
SMILESC[C@@H]1C[C@H](N(C)C(=O)Nc2cc(C(C)(C)C)n(C3CC(OCc4ccccc4)C3)n2)CCN1c1cnc2c(cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C38H56N8O3Si/c1-27-18-30(14-15-44(27)32-19-29-23-40-45(36(29)39-24-32)26-48-16-17-50(6,7)8)43(5)37(47)41-35-22-34(38(2,3)4)46(42-35)31-20-33(21-31)49-25-28-12-10-9-11-13-28/h9-13,19,22-24,27,30-31,33H,14-18,20-21,25-26H2,1-8H3,(H,41,42,47)/t27-,30-,31?,33?/m1/s1
InChIKeyIGEMGRRBIFZEHV-BDXATFDRSA-N
MW701.01 g/mol
LogP7.68
Rot. Bonds12

About 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea

3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea (PubChem CID 171424201) has the molecular formula C38H56N8O3Si and a molecular weight of 701.01 g/mol. Its IUPAC name is 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea
PubChem CID171424201
Molecular FormulaC38H56N8O3Si
Molecular Weight701.01 g/mol
Exact Mass700.42
IUPAC Name3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea
SMILESC[C@@H]1C[C@H](N(C)C(=O)Nc2cc(C(C)(C)C)n(C3CC(OCc4ccccc4)C3)n2)CCN1c1cnc2c(cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C38H56N8O3Si/c1-27-18-30(14-15-44(27)32-19-29-23-40-45(36(29)39-24-32)26-48-16-17-50(6,7)8)43(5)37(47)41-35-22-34(38(2,3)4)46(42-35)31-20-33(21-31)49-25-28-12-10-9-11-13-28/h9-13,19,22-24,27,30-31,33H,14-18,20-21,25-26H2,1-8H3,(H,41,42,47)/t27-,30-,31?,33?/m1/s1
InChIKeyIGEMGRRBIFZEHV-BDXATFDRSA-N
XLogP7.68
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.01
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3,3-dimethyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]-N-methylcarbamate
CID 171424116
5-(3-phenylmethoxypyrrolidin-1-yl)-1-(2-trimethylsilylethoxymethyl)indazole-3-carboxylic acid
CID 67229400
methyl 3-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 171424082
7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine
CID 174018800
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-(3-phenylmethoxycyclobutyl)pyrazole
CID 157042149
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
[1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]methanamine
CID 171465915
trans-(2S,3R)-2-[[4-[6-(2-ethoxy-2-oxoethoxy)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]cyclohex-3-en-1-yl]oxymethyl]-3-phenylmethoxycyclopentane-1-carboxylic acid
CID 174223667
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 166194053
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
1-benzyl-N-methoxy-N-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24688178
benzyl N-[2-fluoro-4-[6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyrimidin-4-yl]oxyphenyl]carbamate
CID 23153485

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea?
The IUPAC name of 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea (CID 171424201) is 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea.
What is the SMILES notation for 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea?
The canonical SMILES for 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea is C[C@@H]1C[C@H](N(C)C(=O)Nc2cc(C(C)(C)C)n(C3CC(OCc4ccccc4)C3)n2)CCN1c1cnc2c(cnn2COCC[Si](C)(C)C)c1.
What is the InChIKey of 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea?
The InChIKey is IGEMGRRBIFZEHV-BDXATFDRSA-N. The full InChI is InChI=1S/C38H56N8O3Si/c1-27-18-30(14-15-44(27)32-19-29-23-40-45(36(29)39-24-32)26-48-16-17-50(6,7)8)43(5)37(47)41-35-22-34(38(2,3)4)46(42-35)31-20-33(21-31)49-25-28-12-10-9-11-13-28/h9-13,19,22-24,27,30-31,33H,14-18,20-21,25-26H2,1-8H3,(H,41,42,47)/t27-,30-,31?,33?/m1/s1.
What are the key properties of 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea?
3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea has a molecular weight of 701.01 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-1-(3-phenylmethoxycyclobutyl)pyrazol-3-yl]-1-methyl-1-[(2R,4R)-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]piperidin-4-yl]urea is sourced from PubChem (CID 171424201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).