N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C33H36FN9O — CID 145246972

About N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145246972) has the molecular formula C33H36FN9O and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145246972
• Molecular Formula: C33H36FN9O
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.30
• IUPAC Name: N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4nn(C)c5cnc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H36FN9O/c1-41(2)9-8-36-24-13-21(12-23(34)15-24)26-6-7-37-33-27(26)16-30(39-33)32-28-17-29(38-20-31(28)43(5)40-32)22-14-25(19-35-18-22)44-11-10-42(3)4/h6-7,12-20,36H,8-11H2,1-5H3,(H,37,39)
• InChIKey: NLEQFSZIJWAVJI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 100.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]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-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145246972) is N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]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-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]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-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]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(-c4nn(C)c5cnc(-c6cncc(OCCN(C)C)c6)cc45)cc23)c1.

What is the InChIKey of N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is NLEQFSZIJWAVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O/c1-41(2)9-8-36-24-13-21(12-23(34)15-24)26-6-7-37-33-27(26)16-30(39-33)32-28-17-29(38-20-31(28)43(5)40-32)22-14-25(19-35-18-22)44-11-10-42(3)4/h6-7,12-20,36H,8-11H2,1-5H3,(H,37,39).

What are the key properties of N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 593.71 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-1-methylpyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145246972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).