4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C24H30F3N7O6 — CID 137053961

About 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 137053961) has the molecular formula C24H30F3N7O6 and a molecular weight of 569.54 g/mol. Its IUPAC name is 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 137053961
• Molecular Formula: C24H30F3N7O6
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.22
• IUPAC Name: 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCCNC(=O)Nc1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N7O4.C2HF3O2/c1-27(2)10-4-9-23-21(31)24-15-5-3-6-16-19(15)20-25-18(30)13-17(29(20)26-16)14-7-11-28(12-8-14)22(32)33;3-2(4,5)1(6)7/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,25,30)(H,32,33)(H2,23,24,31);(H,6,7)
• InChIKey: KSUZIRHVIRVIML-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 172.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 137053961) is 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)Nc1cccc2nn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c3c12.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KSUZIRHVIRVIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O4.C2HF3O2/c1-27(2)10-4-9-23-21(31)24-15-5-3-6-16-19(15)20-25-18(30)13-17(29(20)26-16)14-7-11-28(12-8-14)22(32)33;3-2(4,5)1(6)7/h3,5-6,13-14H,4,7-12H2,1-2H3,(H,25,30)(H,32,33)(H2,23,24,31);(H,6,7).

What are the key properties of 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid?

4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 569.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[3-(dimethylamino)propylcarbamoylamino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137053961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).