1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid

C17H23N7O2 — CID 70784403

IUPAC1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESNc1nc(N2CCCC2)cc(N2CCC(C(=O)O)(n3ccnc3)CC2)n1
InChIInChI=1S/C17H23N7O2/c18-16-20-13(22-6-1-2-7-22)11-14(21-16)23-8-3-17(4-9-23,15(25)26)24-10-5-19-12-24/h5,10-12H,1-4,6-9H2,(H,25,26)(H2,18,20,21)
InChIKeyBGEMQPZVKXGJAU-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.94
Rot. Bonds4

About 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid

1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 70784403) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
PubChem CID70784403
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESNc1nc(N2CCCC2)cc(N2CCC(C(=O)O)(n3ccnc3)CC2)n1
InChIInChI=1S/C17H23N7O2/c18-16-20-13(22-6-1-2-7-22)11-14(21-16)23-8-3-17(4-9-23,15(25)26)24-10-5-19-12-24/h5,10-12H,1-4,6-9H2,(H,25,26)(H2,18,20,21)
InChIKeyBGEMQPZVKXGJAU-UHFFFAOYSA-N
XLogP0.94
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-imidazol-1-ylcyclooctane-1-carboxylic acid
CID 82235123
4-imidazol-1-yl-1-(3-methoxypyrazin-2-yl)piperidine-4-carboxylic acid
CID 70712775
4-imidazol-1-yloxane-4-carboxylic acid
CID 82235125
1-(2,6-diaminopyrimidin-4-yl)-4-methylazepan-4-ol
CID 107409100
2-amino-6-piperazin-1-ylpyrimidine-4-carboxylic acid
CID 165494645
4-imidazol-1-yl-1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylic acid
CID 95872164
4-(azocan-1-yl)-6-methylpyrimidin-2-amine
CID 11521403
4-imidazol-1-yl-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 56898257
(3R)-1-(2-amino-6-chloropyrimidin-4-yl)piperidine-3-carboxylic acid
CID 94830339
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077
4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563772
(4R)-8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97191552

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid (CID 70784403) is 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid is Nc1nc(N2CCCC2)cc(N2CCC(C(=O)O)(n3ccnc3)CC2)n1.
What is the InChIKey of 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is BGEMQPZVKXGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c18-16-20-13(22-6-1-2-7-22)11-14(21-16)23-8-3-17(4-9-23,15(25)26)24-10-5-19-12-24/h5,10-12H,1-4,6-9H2,(H,25,26)(H2,18,20,21).
What are the key properties of 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 357.42 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4-imidazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70784403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).