1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

C28H26N6OS — CID 137379639

About 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol

1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 137379639) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• PubChem CID: 137379639
• Molecular Formula: C28H26N6OS
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.19
• IUPAC Name: 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol
• SMILES: CCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C28H26N6OS/c1-3-5-27(35)31-18-10-17(13-29-14-18)23-12-21-25(15-30-23)33-34-28(21)24-11-20-19(6-4-7-22(20)32-24)26-9-8-16(2)36-26/h4,6-15,27,31-32,35H,3,5H2,1-2H3,(H,33,34)
• InChIKey: PQNGWODJGRCOLT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 102.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The IUPAC name of 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol (CID 137379639) is 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is CCCC(O)Nc1cncc(-c2cc3c(-c4cc5c(-c6ccc(C)s6)cccc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

The InChIKey is PQNGWODJGRCOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-3-5-27(35)31-18-10-17(13-29-14-18)23-12-21-25(15-30-23)33-34-28(21)24-11-20-19(6-4-7-22(20)32-24)26-9-8-16(2)36-26/h4,6-15,27,31-32,35H,3,5H2,1-2H3,(H,33,34).

What are the key properties of 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol?

1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 494.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 137379639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).