2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C23H25N7O3 — CID 118205685

IUPAC2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESNC12CC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C23H25N7O3/c24-23-8-15(23)11-29(12-23)20(31)13-5-6-18(25-9-13)27-22-26-10-14-7-17(21(32)33)30(19(14)28-22)16-3-1-2-4-16/h5-7,9-10,15-16H,1-4,8,11-12,24H2,(H,32,33)(H,25,26,27,28)
InChIKeyOZMLSQPQQQPPRJ-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.56
Rot. Bonds5

About 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118205685) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118205685
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESNC12CC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C23H25N7O3/c24-23-8-15(23)11-29(12-23)20(31)13-5-6-18(25-9-13)27-22-26-10-14-7-17(21(32)33)30(19(14)28-22)16-3-1-2-4-16/h5-7,9-10,15-16H,1-4,8,11-12,24H2,(H,32,33)(H,25,26,27,28)
InChIKeyOZMLSQPQQQPPRJ-UHFFFAOYSA-N
XLogP2.56
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
[4-[[7-Cyclopentyl-6-(1-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70685778
[4-[[7-Cyclopentyl-6-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692099
7-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 70696269
7-cyclopentyl-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-6-methyl-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377722
7-Cyclopentyl-2-[5-(3,6-diaza-bicyclo[3.2.1]octane-3-carbonyl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 53377947
2-(5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)pyridin-2-ylamino)-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53378674
7-cyclopentyl-2-[5-(8-methyl-3,8-diaza-bicyclo[3.2.1]octane-3-carbonyl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 53379016
2-[[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53379126
6-[(8-Cyclopentyl-10-oxo-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-5-yl)amino]pyridine-3-carboxylic acid
CID 58299691
8-Cyclopentyl-5-[[5-(piperazine-1-carbonyl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 58299985
7-cyclopentyl-2-(5-((1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl)pyridin-2-ylamino)-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67354854

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 118205685) is 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is NC12CC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2.
What is the InChIKey of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OZMLSQPQQQPPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c24-23-8-15(23)11-29(12-23)20(31)13-5-6-18(25-9-13)27-22-26-10-14-7-17(21(32)33)30(19(14)28-22)16-3-1-2-4-16/h5-7,9-10,15-16H,1-4,8,11-12,24H2,(H,32,33)(H,25,26,27,28).
What are the key properties of 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 447.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118205685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).