4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

C20H21N5O4 — CID 174694845

IUPAC4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccccc1-c1ncnc2c(C(=O)NC3CCN(C(=O)O)CC3)c[nH]c12
InChIInChI=1S/C20H21N5O4/c1-29-15-5-3-2-4-13(15)16-18-17(23-11-22-16)14(10-21-18)19(26)24-12-6-8-25(9-7-12)20(27)28/h2-5,10-12,21H,6-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyLRECDQKCHUNCJV-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.51
Rot. Bonds4

About 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid

4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 174694845) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID174694845
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCOc1ccccc1-c1ncnc2c(C(=O)NC3CCN(C(=O)O)CC3)c[nH]c12
InChIInChI=1S/C20H21N5O4/c1-29-15-5-3-2-4-13(15)16-18-17(23-11-22-16)14(10-21-18)19(26)24-12-6-8-25(9-7-12)20(27)28/h2-5,10-12,21H,6-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyLRECDQKCHUNCJV-UHFFFAOYSA-N
XLogP2.51
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 151075817
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66866124
4-[[4-(5-propoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 142791655
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66866744
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R)-pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867713
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 66867346
N-[1-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39510688
tert-butyl (3R)-3-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
CID 66867767
4-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67955955
4-[[4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid
CID 67956847
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
CID 66867249

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid (CID 174694845) is 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is COc1ccccc1-c1ncnc2c(C(=O)NC3CCN(C(=O)O)CC3)c[nH]c12.
What is the InChIKey of 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is LRECDQKCHUNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-29-15-5-3-2-4-13(15)16-18-17(23-11-22-16)14(10-21-18)19(26)24-12-6-8-25(9-7-12)20(27)28/h2-5,10-12,21H,6-9H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid?
4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 174694845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).