[1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate

C34H38F3N9O3 — CID 135372929

About [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate

[1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate (PubChem CID 135372929) has the molecular formula C34H38F3N9O3 and a molecular weight of 677.73 g/mol. Its IUPAC name is [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate
• PubChem CID: 135372929
• Molecular Formula: C34H38F3N9O3
• Molecular Weight: 677.73 g/mol
• Exact Mass: 677.30
• IUPAC Name: [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate
• SMILES: NC(CCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21)OC(=O)C(F)(F)F
• InChI: InChI=1S/C34H38F3N9O3/c35-34(36,37)33(47)49-29(38)4-2-11-44-14-7-24-19-25(5-6-28(24)44)30-41-31(45-15-17-48-18-16-45)27-21-40-46(32(27)42-30)26-8-12-43(13-9-26)22-23-3-1-10-39-20-23/h1,3,5-7,10,14,19-21,26,29H,2,4,8-9,11-13,15-18,22,38H2
• InChIKey: RYZVLTASGPHMBY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate (CID 135372929) is [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate is NC(CCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21)OC(=O)C(F)(F)F.

What is the InChIKey of [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate?

The InChIKey is RYZVLTASGPHMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O3/c35-34(36,37)33(47)49-29(38)4-2-11-44-14-7-24-19-25(5-6-28(24)44)30-41-31(45-15-17-48-18-16-45)27-21-40-46(32(27)42-30)26-8-12-43(13-9-26)22-23-3-1-10-39-20-23/h1,3,5-7,10,14,19-21,26,29H,2,4,8-9,11-13,15-18,22,38H2.

What are the key properties of [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate?

[1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate has a molecular weight of 677.73 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135372929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).