N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C34H35FN8O — CID 137038035

IUPACN-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H35FN8O/c1-43(2)11-10-37-25-13-21(12-24(35)16-25)28-8-9-38-33-29(28)17-31(40-33)32-30-15-23(19-39-34(30)42-41-32)22-14-27(20-36-18-22)44-26-6-4-3-5-7-26/h8-9,12-20,26,37H,3-7,10-11H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeyKGHPGTUWOQSVLR-UHFFFAOYSA-N
MW590.71 g/mol
LogP7.05
Rot. Bonds9

About N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137038035) has the molecular formula C34H35FN8O and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137038035
Molecular FormulaC34H35FN8O
Molecular Weight590.71 g/mol
Exact Mass590.29
IUPAC NameN-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H35FN8O/c1-43(2)11-10-37-25-13-21(12-24(35)16-25)28-8-9-38-33-29(28)17-31(40-33)32-30-15-23(19-39-34(30)42-41-32)22-14-27(20-36-18-22)44-26-6-4-3-5-7-26/h8-9,12-20,26,37H,3-7,10-11H2,1-2H3,(H,38,40)(H,39,41,42)
InChIKeyKGHPGTUWOQSVLR-UHFFFAOYSA-N
XLogP7.05
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-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-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137038035) is N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KGHPGTUWOQSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O/c1-43(2)11-10-37-25-13-21(12-24(35)16-25)28-8-9-38-33-29(28)17-31(40-33)32-30-15-23(19-39-34(30)42-41-32)22-14-27(20-36-18-22)44-26-6-4-3-5-7-26/h8-9,12-20,26,37H,3-7,10-11H2,1-2H3,(H,38,40)(H,39,41,42).
What are the key properties of N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 590.71 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137038035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).