2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C21H27N7O2 — CID 157063820

IUPAC2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)[nH]c4n3)nc2)CC1
InChIInChI=1S/C21H27N7O2/c1-3-14(2)13-27-6-8-28(9-7-27)16-4-5-18(22-12-16)25-21-23-11-15-10-17(20(29)30)24-19(15)26-21/h4-5,10-12,14H,3,6-9,13H2,1-2H3,(H,29,30)(H2,22,23,24,25,26)
InChIKeyABQFZYMLEWXQFW-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.96
Rot. Bonds7

About 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 157063820) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID157063820
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)[nH]c4n3)nc2)CC1
InChIInChI=1S/C21H27N7O2/c1-3-14(2)13-27-6-8-28(9-7-27)16-4-5-18(22-12-16)25-21-23-11-15-10-17(20(29)30)24-19(15)26-21/h4-5,10-12,14H,3,6-9,13H2,1-2H3,(H,29,30)(H2,22,23,24,25,26)
InChIKeyABQFZYMLEWXQFW-UHFFFAOYSA-N
XLogP2.96
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

Ribociclib Succinate
CID 57334219
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 7144623
[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
ethyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145972775
methyl 6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylate
CID 145976798
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 157063820) is 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCC(C)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)[nH]c4n3)nc2)CC1.
What is the InChIKey of 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ABQFZYMLEWXQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-14(2)13-27-6-8-28(9-7-27)16-4-5-18(22-12-16)25-21-23-11-15-10-17(20(29)30)24-19(15)26-21/h4-5,10-12,14H,3,6-9,13H2,1-2H3,(H,29,30)(H2,22,23,24,25,26).
What are the key properties of 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 157063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).