[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid

C29H35N5O5Si — CID 90726157

IUPAC[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H35N5O5Si/c1-33(2)28(35)22-15-19(11-12-24(22)31-29(36)37)20-16-23-26(21-9-7-8-10-25(21)38-3)32-34(27(23)30-17-20)18-39-13-14-40(4,5)6/h7-12,15-17,31H,13-14,18H2,1-6H3,(H,36,37)
InChIKeyVTINMBAUWJUNJF-UHFFFAOYSA-N
MW561.72 g/mol
LogP5.88
Rot. Bonds10

About [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid

[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid (PubChem CID 90726157) has the molecular formula C29H35N5O5Si and a molecular weight of 561.72 g/mol. Its IUPAC name is [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid
PubChem CID90726157
Molecular FormulaC29H35N5O5Si
Molecular Weight561.72 g/mol
Exact Mass561.24
IUPAC Name[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)O)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C29H35N5O5Si/c1-33(2)28(35)22-15-19(11-12-24(22)31-29(36)37)20-16-23-26(21-9-7-8-10-25(21)38-3)32-34(27(23)30-17-20)18-39-13-14-40(4,5)6/h7-12,15-17,31H,13-14,18H2,1-6H3,(H,36,37)
InChIKeyVTINMBAUWJUNJF-UHFFFAOYSA-N
XLogP5.88
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551960
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551961
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551965
Tert-butyl 4-{6-[(2,6-dimethylphenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxylate
CID 16009083
3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)benzamide
CID 52950005
N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169551966
Ethyl 7-(3-(4-methoxy-3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969567
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67502140
Tert-butyl 4-{6-[(3,5-dimethylphenyl)carbamoyl]-2-(4-methoxyphenyl)pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxylate
CID 16009079
Tert-butyl 4-{6-[(2,4-dimethylphenyl)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxylate
CID 16009081
Tert-butyl 4-[2-(4-ethoxyphenyl)-6-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrazolo[1,5-A]pyrimidin-5-YL]piperidine-1-carboxylate
CID 16009105

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid?
The IUPAC name of [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid (CID 90726157) is [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid.
What is the SMILES notation for [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid?
The canonical SMILES for [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)O)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid?
The InChIKey is VTINMBAUWJUNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5Si/c1-33(2)28(35)22-15-19(11-12-24(22)31-29(36)37)20-16-23-26(21-9-7-8-10-25(21)38-3)32-34(27(23)30-17-20)18-39-13-14-40(4,5)6/h7-12,15-17,31H,13-14,18H2,1-6H3,(H,36,37).
What are the key properties of [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid?
[2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid has a molecular weight of 561.72 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyl)-4-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 90726157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).