5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

C29H29FN6O — CID 157393309

IUPAC5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C29H29FN6O/c1-16-17-5-7-18(8-6-17)21(16)13-20-14-23(25-9-10-26(37-25)24-4-3-11-36(24)2)33-29(32-20)27-22-12-19(30)15-31-28(22)35-34-27/h3-4,9-12,14-18,21H,5-8,13H2,1-2H3,(H,31,34,35)/t16-,17?,18?,21+/m0/s1
InChIKeyUGUCZRHVFPDFMW-GHQDRPGLSA-N
MW496.59 g/mol
LogP6.43
Rot. Bonds5

About 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 157393309) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID157393309
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2[nH]nc3ncc(F)cc23)n1
InChIInChI=1S/C29H29FN6O/c1-16-17-5-7-18(8-6-17)21(16)13-20-14-23(25-9-10-26(37-25)24-4-3-11-36(24)2)33-29(32-20)27-22-12-19(30)15-31-28(22)35-34-27/h3-4,9-12,14-18,21H,5-8,13H2,1-2H3,(H,31,34,35)/t16-,17?,18?,21+/m0/s1
InChIKeyUGUCZRHVFPDFMW-GHQDRPGLSA-N
XLogP6.43
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine with MolForge

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Launch Full Analysis

Related Compounds

4-(Furan-2-yl)-10-[2-(4-pyrazin-2-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 21363905
3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
4-(Furan-2-yl)-10-[2-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 44568316
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46226417
N-[1-(1-adamantyl)-1H-pyrazol-4-yl]-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2976134
A2A receptor antagonist 1
CID 9879687
7-(2-fluorobenzyl)-4-(2-furyl)-7H-pyrrolo[2,3-d]pyrimidine-2-amine
CID 9904688
4-(Furan-2-yl)-1-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 9944894
1-[(2,6-Difluorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 9967146
4-(furan-2-yl)-10-[2-(3-phenyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10174142
6-(Furan-2-yl)-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11474242

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 157393309) is 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is C[C@H]1C2CCC(CC2)[C@@H]1Cc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2[nH]nc3ncc(F)cc23)n1.
What is the InChIKey of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is UGUCZRHVFPDFMW-GHQDRPGLSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-16-17-5-7-18(8-6-17)21(16)13-20-14-23(25-9-10-26(37-25)24-4-3-11-36(24)2)33-29(32-20)27-22-12-19(30)15-31-28(22)35-34-27/h3-4,9-12,14-18,21H,5-8,13H2,1-2H3,(H,31,34,35)/t16-,17?,18?,21+/m0/s1.
What are the key properties of 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 496.59 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157393309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).