4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

C34H47N5O7Si — CID 67957899

IUPAC4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1c(C(=O)NC2CCN(C(=O)O)CC2)c2ncnc(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C34H47N5O7Si/c1-22-28(32(40)37-25-10-12-38(13-11-25)33(41)42)30-31(39(22)21-43-16-17-47(3,4)5)29(35-20-36-30)26-18-24(34(2)45-14-15-46-34)8-9-27(26)44-19-23-6-7-23/h8-9,18,20,23,25H,6-7,10-17,19,21H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyWDDLJGSWOSQOBI-UHFFFAOYSA-N
MW665.86 g/mol
LogP5.60
Rot. Bonds12

About 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 67957899) has the molecular formula C34H47N5O7Si and a molecular weight of 665.86 g/mol. Its IUPAC name is 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID67957899
Molecular FormulaC34H47N5O7Si
Molecular Weight665.86 g/mol
Exact Mass665.32
IUPAC Name4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCc1c(C(=O)NC2CCN(C(=O)O)CC2)c2ncnc(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C34H47N5O7Si/c1-22-28(32(40)37-25-10-12-38(13-11-25)33(41)42)30-31(39(22)21-43-16-17-47(3,4)5)29(35-20-36-30)26-18-24(34(2)45-14-15-46-34)8-9-27(26)44-19-23-6-7-23/h8-9,18,20,23,25H,6-7,10-17,19,21H2,1-5H3,(H,37,40)(H,41,42)
InChIKeyWDDLJGSWOSQOBI-UHFFFAOYSA-N
XLogP5.60
TPSA137.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 55.60
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 67957899) is 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is Cc1c(C(=O)NC2CCN(C(=O)O)CC2)c2ncnc(-c3cc(C4(C)OCCO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C.
What is the InChIKey of 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is WDDLJGSWOSQOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O7Si/c1-22-28(32(40)37-25-10-12-38(13-11-25)33(41)42)30-31(39(22)21-43-16-17-47(3,4)5)29(35-20-36-30)26-18-24(34(2)45-14-15-46-34)8-9-27(26)44-19-23-6-7-23/h8-9,18,20,23,25H,6-7,10-17,19,21H2,1-5H3,(H,37,40)(H,41,42).
What are the key properties of 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 665.86 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67957899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).