ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C25H24ClFN6O3 — CID 150057889

IUPACethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C25H24ClFN6O3/c1-2-35-25(34)17-12-5-7-13(8-6-12)19(17)31-23-18(27)21(15-4-3-9-36-15)32-22(33-23)14-10-29-24-20(14)28-11-16(26)30-24/h3-4,9-13,17,19H,2,5-8H2,1H3,(H,29,30)(H,31,32,33)/t12?,13?,17-,19-/m0/s1
InChIKeyDMRMNSYREOVOTP-OVCHONMVSA-N
MW510.96 g/mol
LogP5.25
Rot. Bonds6

About ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 150057889) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID150057889
Molecular FormulaC25H24ClFN6O3
Molecular Weight510.96 g/mol
Exact Mass510.16
IUPAC Nameethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C25H24ClFN6O3/c1-2-35-25(34)17-12-5-7-13(8-6-12)19(17)31-23-18(27)21(15-4-3-9-36-15)32-22(33-23)14-10-29-24-20(14)28-11-16(26)30-24/h3-4,9-13,17,19H,2,5-8H2,1H3,(H,29,30)(H,31,32,33)/t12?,13?,17-,19-/m0/s1
InChIKeyDMRMNSYREOVOTP-OVCHONMVSA-N
XLogP5.25
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
US10987354, Example 1
CID 135136641
3-[(4-ethylpiperazin-1-yl)methyl]-2-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 92591770
2-(furan-2-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 92608685
US11352354, Example V-c-62
CID 146621571
US11352354, Example V-c-42
CID 146621887
(4R)-4-(1-benzofuran-2-yl)-5-[(2-ethylpyrimidin-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95206815
9-[2-[4-(4-Fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine
CID 155813138

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 150057889) is ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F.
What is the InChIKey of ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DMRMNSYREOVOTP-OVCHONMVSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-2-35-25(34)17-12-5-7-13(8-6-12)19(17)31-23-18(27)21(15-4-3-9-36-15)32-22(33-23)14-10-29-24-20(14)28-11-16(26)30-24/h3-4,9-13,17,19H,2,5-8H2,1H3,(H,29,30)(H,31,32,33)/t12?,13?,17-,19-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 510.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 150057889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).