(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C24H23FN6O3 — CID 142374242

IUPAC(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)cc(-c4ccc(F)o4)n3)c2n1
InChIInChI=1S/C24H23FN6O3/c1-11-9-26-23-21(28-11)14(10-27-23)22-29-15(16-6-7-17(25)34-16)8-18(31-22)30-20-13-4-2-12(3-5-13)19(20)24(32)33/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,19-,20-/m0/s1
InChIKeyHOBZZHMCNIRBTA-JFFVOTQRSA-N
MW462.49 g/mol
LogP4.42
Rot. Bonds5

About (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 142374242) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142374242
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)cc(-c4ccc(F)o4)n3)c2n1
InChIInChI=1S/C24H23FN6O3/c1-11-9-26-23-21(28-11)14(10-27-23)22-29-15(16-6-7-17(25)34-16)8-18(31-22)30-20-13-4-2-12(3-5-13)19(20)24(32)33/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,19-,20-/m0/s1
InChIKeyHOBZZHMCNIRBTA-JFFVOTQRSA-N
XLogP4.42
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-Benzofuran-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10471957
5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
4-{9-cyclopentyl-6-[(6-furan-2-yl-pyridin-3-ylmethyl)-amino]-9H-purine-2-ylamino}-cyclohexanol
CID 71817798
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 6
CID 135136901
US10987354, Example 3
CID 135136904
US10987354, Example 8
CID 135136908
methyl 4-(4-aminopiperidin-1-yl)-3-(6-fluoro-4-methoxy-1H-1,3-benzodiazol-2-yl)-5-(3-fluoro-5-methylphenyl)pyridine-2-carboxylate
CID 146450383
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
CID 663984
(2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)-L-tryptophan
CID 664982
4-(4-Benzofuran-2-yl-5-pyridin-4-yl-1H-imidazol-2-yl)-3,5-difluoro-pyridine-2,6-diamine
CID 44306733
3-[5-(3-Cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]propanamide
CID 145961668

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142374242) is (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1cnc2[nH]cc(-c3nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)cc(-c4ccc(F)o4)n3)c2n1.
What is the InChIKey of (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HOBZZHMCNIRBTA-JFFVOTQRSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-11-9-26-23-21(28-11)14(10-27-23)22-29-15(16-6-7-17(25)34-16)8-18(31-22)30-20-13-4-2-12(3-5-13)19(20)24(32)33/h6-10,12-13,19-20H,2-5H2,1H3,(H,26,27)(H,32,33)(H,29,30,31)/t12?,13?,19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 462.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[6-(5-fluorofuran-2-yl)-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 142374242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).