4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

C24H26F4N6O — CID 135157451

About 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (PubChem CID 135157451) has the molecular formula C24H26F4N6O and a molecular weight of 490.51 g/mol. Its IUPAC name is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 135157451
• Molecular Formula: C24H26F4N6O
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.21
• IUPAC Name: 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
• SMILES: CC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1nc(N)ncc1F
• InChI: InChI=1S/C24H26F4N6O/c1-23(2,35)6-3-16-11-20-17(12-30-16)18(14-34(20)21-19(25)13-31-22(29)32-21)15-4-8-33(9-5-15)10-7-24(26,27)28/h11-15,35H,4-5,7-10H2,1-2H3,(H2,29,31,32)
• InChIKey: MUZNSDPMTXGZSY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (CID 135157451) is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1nc(N)ncc1F.

What is the InChIKey of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is MUZNSDPMTXGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O/c1-23(2,35)6-3-16-11-20-17(12-30-16)18(14-34(20)21-19(25)13-31-22(29)32-21)15-4-8-33(9-5-15)10-7-24(26,27)28/h11-15,35H,4-5,7-10H2,1-2H3,(H2,29,31,32).

What are the key properties of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 490.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 135157451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).