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

C18H20FN7O2 — CID 161146945

IUPAC2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(N4CCN(CCF)CC4)cn3)nc2[nH]1
InChIInChI=1S/C18H20FN7O2/c19-3-4-25-5-7-26(8-6-25)13-1-2-15(20-11-13)23-18-21-10-12-9-14(17(27)28)22-16(12)24-18/h1-2,9-11H,3-8H2,(H,27,28)(H2,20,21,22,23,24)
InChIKeyUOEJUWBNHDBVBW-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.89
Rot. Bonds6

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

2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 161146945) has the molecular formula C18H20FN7O2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID161146945
Molecular FormulaC18H20FN7O2
Molecular Weight385.40 g/mol
Exact Mass385.17
IUPAC Name2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2cnc(Nc3ccc(N4CCN(CCF)CC4)cn3)nc2[nH]1
InChIInChI=1S/C18H20FN7O2/c19-3-4-25-5-7-26(8-6-25)13-1-2-15(20-11-13)23-18-21-10-12-9-14(17(27)28)22-16(12)24-18/h1-2,9-11H,3-8H2,(H,27,28)(H2,20,21,22,23,24)
InChIKeyUOEJUWBNHDBVBW-UHFFFAOYSA-N
XLogP1.89
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
CID 59362360
(R)-4-((1-cyclobutylethyl)amino)-2-(4-isopropylpyridin-2-yl)-7-methyl-3-(4-(trifluoromethyl)benzyl)-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 86724466

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 161146945) is 2-[[5-[4-(2-fluoroethyl)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-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2cnc(Nc3ccc(N4CCN(CCF)CC4)cn3)nc2[nH]1.
What is the InChIKey of 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is UOEJUWBNHDBVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O2/c19-3-4-25-5-7-26(8-6-25)13-1-2-15(20-11-13)23-18-21-10-12-9-14(17(27)28)22-16(12)24-18/h1-2,9-11H,3-8H2,(H,27,28)(H2,20,21,22,23,24).
What are the key properties of 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 161146945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).