N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C36H39FN8O — CID 137087786

IUPACN-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8O/c1-23-12-24(16-29(13-23)46-11-10-45-7-4-5-8-45)26-17-31-35(42-43-36(31)40-20-26)33-19-30-32(21-38-22-34(30)41-33)25-14-27(37)18-28(15-25)39-6-9-44(2)3/h12-22,39,41H,4-11H2,1-3H3,(H,40,42,43)
InChIKeyWVTQWYSCDLPDLP-UHFFFAOYSA-N
MW618.76 g/mol
LogP6.73
Rot. Bonds11

About N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137087786) has the molecular formula C36H39FN8O and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137087786
Molecular FormulaC36H39FN8O
Molecular Weight618.76 g/mol
Exact Mass618.32
IUPAC NameN-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1
InChIInChI=1S/C36H39FN8O/c1-23-12-24(16-29(13-23)46-11-10-45-7-4-5-8-45)26-17-31-35(42-43-36(31)40-20-26)33-19-30-32(21-38-22-34(30)41-33)25-14-27(37)18-28(15-25)39-6-9-44(2)3/h12-22,39,41H,4-11H2,1-3H3,(H,40,42,43)
InChIKeyWVTQWYSCDLPDLP-UHFFFAOYSA-N
XLogP6.73
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137087786) is N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is Cc1cc(OCCN2CCCC2)cc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3c2)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is WVTQWYSCDLPDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O/c1-23-12-24(16-29(13-23)46-11-10-45-7-4-5-8-45)26-17-31-35(42-43-36(31)40-20-26)33-19-30-32(21-38-22-34(30)41-33)25-14-27(37)18-28(15-25)39-6-9-44(2)3/h12-22,39,41H,4-11H2,1-3H3,(H,40,42,43).
What are the key properties of N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 618.76 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-[3-methyl-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137087786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).