4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid

C34H40F3N9O3 — CID 135372926

About 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid

4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 135372926) has the molecular formula C34H40F3N9O3 and a molecular weight of 679.75 g/mol. Its IUPAC name is 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 135372926
• Molecular Formula: C34H40F3N9O3
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.32
• IUPAC Name: 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H39N9O.C2HF3O2/c33-10-1-2-12-39-15-7-25-20-26(5-6-29(25)39)30-36-31(40-16-18-42-19-17-40)28-22-35-41(32(28)37-30)27-8-13-38(14-9-27)23-24-4-3-11-34-21-24;3-2(4,5)1(6)7/h3-7,11,15,20-22,27H,1-2,8-10,12-14,16-19,23,33H2;(H,6,7)
• InChIKey: XSYGNDLBSWSSKL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 140.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid (CID 135372926) is 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid is NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is XSYGNDLBSWSSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O.C2HF3O2/c33-10-1-2-12-39-15-7-25-20-26(5-6-29(25)39)30-36-31(40-16-18-42-19-17-40)28-22-35-41(32(28)37-30)27-8-13-38(14-9-27)23-24-4-3-11-34-21-24;3-2(4,5)1(6)7/h3-7,11,15,20-22,27H,1-2,8-10,12-14,16-19,23,33H2;(H,6,7).

What are the key properties of 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid?

4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 679.75 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135372926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).