2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine

C33H33FN8 — CID 145033517

About 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine

2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine (PubChem CID 145033517) has the molecular formula C33H33FN8 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
• PubChem CID: 145033517
• Molecular Formula: C33H33FN8
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
• SMILES: C=C(CC1CCNCC1)Nc1cncc(-c2cc3c(C(=C)Nc4ccnc(-c5cccc(F)c5)c4C)n[nH]c3cn2)c1
• InChI: InChI=1S/C33H33FN8/c1-20(13-23-7-10-35-11-8-23)39-27-15-25(17-36-18-27)30-16-28-31(19-38-30)41-42-33(28)22(3)40-29-9-12-37-32(21(29)2)24-5-4-6-26(34)14-24/h4-6,9,12,14-19,23,35,39H,1,3,7-8,10-11,13H2,2H3,(H,37,40)(H,41,42)
• InChIKey: JAZVRVNRIGUBEB-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine?

The IUPAC name of 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine (CID 145033517) is 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine.

What is the SMILES notation for 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine?

The canonical SMILES for 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine is C=C(CC1CCNCC1)Nc1cncc(-c2cc3c(C(=C)Nc4ccnc(-c5cccc(F)c5)c4C)n[nH]c3cn2)c1.

What is the InChIKey of 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine?

The InChIKey is JAZVRVNRIGUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8/c1-20(13-23-7-10-35-11-8-23)39-27-15-25(17-36-18-27)30-16-28-31(19-38-30)41-42-33(28)22(3)40-29-9-12-37-32(21(29)2)24-5-4-6-26(34)14-24/h4-6,9,12,14-19,23,35,39H,1,3,7-8,10-11,13H2,2H3,(H,37,40)(H,41,42).

What are the key properties of 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine?

2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine has a molecular weight of 560.68 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine is sourced from PubChem (CID 145033517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).