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

C29H27FN8 — CID 137113212

About N-[3-[2-[5-(5-amino-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-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137113212) has the molecular formula C29H27FN8 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[3-[2-[5-(5-amino-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 Name: N-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137113212
• Molecular Formula: C29H27FN8
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.23
• IUPAC Name: N-[3-[2-[5-(5-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)c1
• InChI: InChI=1S/C29H27FN8/c1-38(2)7-6-33-21-10-17(8-19(30)11-21)22-4-3-5-25-23(22)12-27(35-25)29-24-13-26(34-16-28(24)36-37-29)18-9-20(31)15-32-14-18/h3-5,8-16,33,35H,6-7,31H2,1-2H3,(H,36,37)
• InChIKey: UBHMTHRBBHBHBS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 111.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-(5-amino-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-amino-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 137113212) is N-[3-[2-[5-(5-amino-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-amino-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-amino-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(N)c6)cc45)cc23)c1.

What is the InChIKey of N-[3-[2-[5-(5-amino-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 UBHMTHRBBHBHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8/c1-38(2)7-6-33-21-10-17(8-19(30)11-21)22-4-3-5-25-23(22)12-27(35-25)29-24-13-26(34-16-28(24)36-37-29)18-9-20(31)15-32-14-18/h3-5,8-16,33,35H,6-7,31H2,1-2H3,(H,36,37).

What are the key properties of N-[3-[2-[5-(5-amino-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-amino-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 506.59 g/mol, XLogP of 5.53, 7 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-amino-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 137113212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).