cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

C28H30FN9O — CID 137313904

About cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol

cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (PubChem CID 137313904) has the molecular formula C28H30FN9O and a molecular weight of 527.61 g/mol. Its IUPAC name is cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• PubChem CID: 137313904
• Molecular Formula: C28H30FN9O
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.26
• IUPAC Name: cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
• SMILES: OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCC1
• InChI: InChI=1S/C28H30FN9O/c29-22-19(17-12-18(14-30-13-17)33-28(39)16-6-2-3-7-16)15-32-25-21(22)24(36-37-25)26-34-20-8-9-31-27(23(20)35-26)38-10-4-1-5-11-38/h8-9,12-16,28,33,39H,1-7,10-11H2,(H,34,35)(H,32,36,37)
• InChIKey: AVLJQYVNJINTOI-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 131.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The IUPAC name of cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol (CID 137313904) is cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol.

What is the SMILES notation for cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The canonical SMILES for cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is OC(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2F)c1)C1CCCC1.

What is the InChIKey of cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

The InChIKey is AVLJQYVNJINTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O/c29-22-19(17-12-18(14-30-13-17)33-28(39)16-6-2-3-7-16)15-32-25-21(22)24(36-37-25)26-34-20-8-9-31-27(23(20)35-26)38-10-4-1-5-11-38/h8-9,12-16,28,33,39H,1-7,10-11H2,(H,34,35)(H,32,36,37).

What are the key properties of cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol?

cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol has a molecular weight of 527.61 g/mol, XLogP of 5.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[[5-[4-fluoro-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 137313904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).