tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

C27H31F3N8O4 — CID 52944272

About tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 52944272) has the molecular formula C27H31F3N8O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• PubChem CID: 52944272
• Molecular Formula: C27H31F3N8O4
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.24
• IUPAC Name: tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
• SMILES: Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC(F)(F)F)ncc1CC2
• InChI: InChI=1S/C27H31F3N8O4/c1-26(2,3)42-25(40)38-11-9-37(10-12-38)16-6-8-19(41-27(28,29)30)18(13-16)33-24-32-14-15-5-7-17-21(23(31)39)35-36(4)22(17)20(15)34-24/h6,8,13-14H,5,7,9-12H2,1-4H3,(H2,31,39)(H,32,33,34)
• InChIKey: QANJTFCNOSLQBM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 140.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 52944272) is tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC(F)(F)F)ncc1CC2.

What is the InChIKey of tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

The InChIKey is QANJTFCNOSLQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O4/c1-26(2,3)42-25(40)38-11-9-37(10-12-38)16-6-8-19(41-27(28,29)30)18(13-16)33-24-32-14-15-5-7-17-21(23(31)39)35-36(4)22(17)20(15)34-24/h6,8,13-14H,5,7,9-12H2,1-4H3,(H2,31,39)(H,32,33,34).

What are the key properties of tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 588.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-carbamoyl-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazolin-8-yl)amino]-4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 52944272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).