tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

C52H67F3N12O5 — CID 164960395

About tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 164960395) has the molecular formula C52H67F3N12O5 and a molecular weight of 997.18 g/mol. Its IUPAC name is tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 164960395
• Molecular Formula: C52H67F3N12O5
• Molecular Weight: 997.18 g/mol
• Exact Mass: 996.53
• IUPAC Name: tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CCCCn1cc2c(n1)c(N)nc1cc(N3CCNCC3)ccc12.CCCCn1cc2c(n1)c(NCc1ccc(OC)cc1OC)nc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.O=CC(F)(F)F
• InChI: InChI=1S/C32H42N6O4.C18H24N6.C2HF3O/c1-7-8-13-38-21-26-25-12-10-23(36-14-16-37(17-15-36)31(39)42-32(2,3)4)18-27(25)34-30(29(26)35-38)33-20-22-9-11-24(40-5)19-28(22)41-6;1-2-3-8-24-12-15-14-5-4-13(23-9-6-20-7-10-23)11-16(14)21-18(19)17(15)22-24;3-2(4,5)1-6/h9-12,18-19,21H,7-8,13-17,20H2,1-6H3,(H,33,34);4-5,11-12,20H,2-3,6-10H2,1H3,(H2,19,21);1H
• InChIKey: BTIJXKIYGNKTGP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 183.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde (CID 164960395) is tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is CCCCn1cc2c(n1)c(N)nc1cc(N3CCNCC3)ccc12.CCCCn1cc2c(n1)c(NCc1ccc(OC)cc1OC)nc1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc12.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is BTIJXKIYGNKTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4.C18H24N6.C2HF3O/c1-7-8-13-38-21-26-25-12-10-23(36-14-16-37(17-15-36)31(39)42-32(2,3)4)18-27(25)34-30(29(26)35-38)33-20-22-9-11-24(40-5)19-28(22)41-6;1-2-3-8-24-12-15-14-5-4-13(23-9-6-20-7-10-23)11-16(14)21-18(19)17(15)22-24;3-2(4,5)1-6/h9-12,18-19,21H,7-8,13-17,20H2,1-6H3,(H,33,34);4-5,11-12,20H,2-3,6-10H2,1H3,(H2,19,21);1H.

What are the key properties of tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 997.18 g/mol, XLogP of 9.19, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 164960395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).