5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine

C30H26F2N8 — CID 145038852

About 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine

5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine (PubChem CID 145038852) has the molecular formula C30H26F2N8 and a molecular weight of 536.59 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine
• PubChem CID: 145038852
• Molecular Formula: C30H26F2N8
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.22
• IUPAC Name: 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine
• SMILES: Fc1ccc(-c2nccc3c2CN=C(c2[nH]nc4ncc(-c5cncc(CN6CCCCC6)c5)c(F)c24)N3)cc1
• InChI: InChI=1S/C30H26F2N8/c31-21-6-4-19(5-7-21)27-23-16-36-30(37-24(23)8-9-34-27)28-25-26(32)22(15-35-29(25)39-38-28)20-12-18(13-33-14-20)17-40-10-2-1-3-11-40/h4-9,12-15H,1-3,10-11,16-17H2,(H,36,37)(H,35,38,39)
• InChIKey: ZGUDTYIQRIPWBS-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine?

The IUPAC name of 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine (CID 145038852) is 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine?

The canonical SMILES for 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine is Fc1ccc(-c2nccc3c2CN=C(c2[nH]nc4ncc(-c5cncc(CN6CCCCC6)c5)c(F)c24)N3)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine?

The InChIKey is ZGUDTYIQRIPWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8/c31-21-6-4-19(5-7-21)27-23-16-36-30(37-24(23)8-9-34-27)28-25-26(32)22(15-35-29(25)39-38-28)20-12-18(13-33-14-20)17-40-10-2-1-3-11-40/h4-9,12-15H,1-3,10-11,16-17H2,(H,36,37)(H,35,38,39).

What are the key properties of 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine?

5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine has a molecular weight of 536.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1,4-dihydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 145038852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).