5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol

C27H29N7O — CID 136655331

About 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol

5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol (PubChem CID 136655331) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol.

Molecular Properties

• Compound Name: 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol
• PubChem CID: 136655331
• Molecular Formula: C27H29N7O
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.24
• IUPAC Name: 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol
• SMILES: CC(C)N1CCC(c2ccc(Nc3ncc(-c4ccc5c(O)[nH]cc5c4)n4ncnc34)cc2)CC1
• InChI: InChI=1S/C27H29N7O/c1-17(2)33-11-9-19(10-12-33)18-3-6-22(7-4-18)32-25-26-30-16-31-34(26)24(15-28-25)20-5-8-23-21(13-20)14-29-27(23)35/h3-8,13-17,19,29,35H,9-12H2,1-2H3,(H,28,32)
• InChIKey: UKFRLUMNDDYOJP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol?

The IUPAC name of 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol (CID 136655331) is 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol.

What is the SMILES notation for 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol?

The canonical SMILES for 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol is CC(C)N1CCC(c2ccc(Nc3ncc(-c4ccc5c(O)[nH]cc5c4)n4ncnc34)cc2)CC1.

What is the InChIKey of 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol?

The InChIKey is UKFRLUMNDDYOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-17(2)33-11-9-19(10-12-33)18-3-6-22(7-4-18)32-25-26-30-16-31-34(26)24(15-28-25)20-5-8-23-21(13-20)14-29-27(23)35/h3-8,13-17,19,29,35H,9-12H2,1-2H3,(H,28,32).

What are the key properties of 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol?

5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol has a molecular weight of 467.58 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[4-(1-propan-2-ylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-2H-isoindol-1-ol is sourced from PubChem (CID 136655331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).