(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H28ClFN8O3 — CID 155239612

IUPAC(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F
InChIInChI=1S/C27H28ClFN8O3/c28-16-12-17-22(34-35-23(17)30-13-16)25-32-24(31-21-15-5-3-14(4-6-15)19(21)27(38)39)20(29)26(33-25)37-9-7-36(8-10-37)18-2-1-11-40-18/h1-2,11-15,19,21H,3-10H2,(H,38,39)(H,30,34,35)(H,31,32,33)/t14?,15?,19-,21-/m0/s1
InChIKeyLFIUFTMPLKJBSP-PGRUHTEZSA-N
MW567.03 g/mol
LogP4.43
Rot. Bonds6

About (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155239612) has the molecular formula C27H28ClFN8O3 and a molecular weight of 567.03 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155239612
Molecular FormulaC27H28ClFN8O3
Molecular Weight567.03 g/mol
Exact Mass566.20
IUPAC Name(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F
InChIInChI=1S/C27H28ClFN8O3/c28-16-12-17-22(34-35-23(17)30-13-16)25-32-24(31-21-15-5-3-14(4-6-15)19(21)27(38)39)20(29)26(33-25)37-9-7-36(8-10-37)18-2-1-11-40-18/h1-2,11-15,19,21H,3-10H2,(H,38,39)(H,30,34,35)(H,31,32,33)/t14?,15?,19-,21-/m0/s1
InChIKeyLFIUFTMPLKJBSP-PGRUHTEZSA-N
XLogP4.43
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.03
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155239612) is (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N2CCN(c3ccco3)CC2)c1F.
What is the InChIKey of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is LFIUFTMPLKJBSP-PGRUHTEZSA-N. The full InChI is InChI=1S/C27H28ClFN8O3/c28-16-12-17-22(34-35-23(17)30-13-16)25-32-24(31-21-15-5-3-14(4-6-15)19(21)27(38)39)20(29)26(33-25)37-9-7-36(8-10-37)18-2-1-11-40-18/h1-2,11-15,19,21H,3-10H2,(H,38,39)(H,30,34,35)(H,31,32,33)/t14?,15?,19-,21-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 567.03 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-[4-(furan-2-yl)piperazin-1-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155239612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).