2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

C28H33FN6O — CID 59836182

IUPAC2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C28H33FN6O/c1-33(2)10-11-34-12-14-35(15-13-34)19-22-16-20(8-9-25(22)29)21-17-24-27(31-32-28(24)30-18-21)23-6-4-5-7-26(23)36-3/h4-9,16-18H,10-15,19H2,1-3H3,(H,30,31,32)
InChIKeyHDCORWVOFAOSQR-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.12
Rot. Bonds8

About 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 59836182) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID59836182
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C28H33FN6O/c1-33(2)10-11-34-12-14-35(15-13-34)19-22-16-20(8-9-25(22)29)21-17-24-27(31-32-28(24)30-18-21)23-6-4-5-7-26(23)36-3/h4-9,16-18H,10-15,19H2,1-3H3,(H,30,31,32)
InChIKeyHDCORWVOFAOSQR-UHFFFAOYSA-N
XLogP4.12
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 59836182) is 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(F)c(CN4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is HDCORWVOFAOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-33(2)10-11-34-12-14-35(15-13-34)19-22-16-20(8-9-25(22)29)21-17-24-27(31-32-28(24)30-18-21)23-6-4-5-7-26(23)36-3/h4-9,16-18H,10-15,19H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 488.61 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 59836182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).