N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C37H35FN8 — CID 137113635

IUPACN-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H35FN8/c1-46(2)12-11-41-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(43-33)37-32-18-34(42-23-36(32)44-45-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,41,43H,11-12,19-20H2,1-2H3,(H,44,45)
InChIKeyBHMJMGBYBQKYIA-UHFFFAOYSA-N
MW610.74 g/mol
LogP7.24
Rot. Bonds11

About N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137113635) has the molecular formula C37H35FN8 and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137113635
Molecular FormulaC37H35FN8
Molecular Weight610.74 g/mol
Exact Mass610.30
IUPAC NameN-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
InChIInChI=1S/C37H35FN8/c1-46(2)12-11-41-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(43-33)37-32-18-34(42-23-36(32)44-45-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,41,43H,11-12,19-20H2,1-2H3,(H,44,45)
InChIKeyBHMJMGBYBQKYIA-UHFFFAOYSA-N
XLogP7.24
TPSA97.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137113635) is N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BHMJMGBYBQKYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN8/c1-46(2)12-11-41-29-15-26(14-28(38)16-29)30-9-6-10-33-31(30)17-35(43-33)37-32-18-34(42-23-36(32)44-45-37)27-13-25(21-40-22-27)20-39-19-24-7-4-3-5-8-24/h3-10,13-18,21-23,39,41,43H,11-12,19-20H2,1-2H3,(H,44,45).
What are the key properties of N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 610.74 g/mol, XLogP of 7.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137113635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).