1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol

C26H29ClN6O4 — CID 123543892

About 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol

1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol (PubChem CID 123543892) has the molecular formula C26H29ClN6O4 and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
• PubChem CID: 123543892
• Molecular Formula: C26H29ClN6O4
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.19
• IUPAC Name: 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cn1cc2c(n1)CN(c1ccc(-c3nc4nc(OC5COC(CO)C5)[nH]c4cc3Cl)cc1)C2
• InChI: InChI=1S/C26H29ClN6O4/c1-26(2,35)14-33-10-16-9-32(11-22(16)31-33)17-5-3-15(4-6-17)23-20(27)8-21-24(29-23)30-25(28-21)37-19-7-18(12-34)36-13-19/h3-6,8,10,18-19,34-35H,7,9,11-14H2,1-2H3,(H,28,29,30)
• InChIKey: RLMZYKBBSBTDQR-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 121.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol (CID 123543892) is 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc2c(n1)CN(c1ccc(-c3nc4nc(OC5COC(CO)C5)[nH]c4cc3Cl)cc1)C2.

What is the InChIKey of 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol?

The InChIKey is RLMZYKBBSBTDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4/c1-26(2,35)14-33-10-16-9-32(11-22(16)31-33)17-5-3-15(4-6-17)23-20(27)8-21-24(29-23)30-25(28-21)37-19-7-18(12-34)36-13-19/h3-6,8,10,18-19,34-35H,7,9,11-14H2,1-2H3,(H,28,29,30).

What are the key properties of 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol?

1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol has a molecular weight of 525.01 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 123543892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).