(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C28H25FN6O3 — CID 142374303

IUPAC(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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)c(F)c(-c4cc5ccccc5o4)n3)c2n1
InChIInChI=1S/C28H25FN6O3/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22-/m1/s1
InChIKeySBSYLBCRBICVOL-JJVIWCQGSA-N
MW512.55 g/mol
LogP5.58
Rot. Bonds5

About (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 142374303) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID142374303
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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)c(F)c(-c4cc5ccccc5o4)n3)c2n1
InChIInChI=1S/C28H25FN6O3/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22-/m1/s1
InChIKeySBSYLBCRBICVOL-JJVIWCQGSA-N
XLogP5.58
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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
(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
(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
N-(2-(1H-imidazol-4-yl)ethyl)-2-methylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602795
4-(4-Benzofuran-2-yl-5-pyridin-4-yl-1H-imidazol-2-yl)-3,5-difluoro-pyridine-2,6-diamine
CID 44306733
(S)-3-(1-(2-amino-6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581235
US11091495, Example 3
CID 139381724

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 142374303) is (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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)c(F)c(-c4cc5ccccc5o4)n3)c2n1.
What is the InChIKey of (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 SBSYLBCRBICVOL-JJVIWCQGSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-13-11-30-27-23(32-13)17(12-31-27)25-34-24(19-10-16-4-2-3-5-18(16)38-19)21(29)26(35-25)33-22-15-8-6-14(7-9-15)20(22)28(36)37/h2-5,10-12,14-15,20,22H,6-9H2,1H3,(H,30,31)(H,36,37)(H,33,34,35)/t14?,15?,20-,22-/m1/s1.
What are the key properties of (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 512.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[6-(1-benzofuran-2-yl)-5-fluoro-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 142374303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).