ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate

C24H24N8O3 — CID 59400147

About ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate

ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate (PubChem CID 59400147) has the molecular formula C24H24N8O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate
• PubChem CID: 59400147
• Molecular Formula: C24H24N8O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)N2CC(Nc3nc(N)nc4[nH]ncc34)Cc3ccccc32)cc1
• InChI: InChI=1S/C24H24N8O3/c1-2-35-22(33)14-7-9-16(10-8-14)28-24(34)32-13-17(11-15-5-3-4-6-19(15)32)27-20-18-12-26-31-21(18)30-23(25)29-20/h3-10,12,17H,2,11,13H2,1H3,(H,28,34)(H4,25,26,27,29,30,31)
• InChIKey: YPJCPOPJQCSZOM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 151.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate (CID 59400147) is ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CC(Nc3nc(N)nc4[nH]ncc34)Cc3ccccc32)cc1.

What is the InChIKey of ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate?

The InChIKey is YPJCPOPJQCSZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O3/c1-2-35-22(33)14-7-9-16(10-8-14)28-24(34)32-13-17(11-15-5-3-4-6-19(15)32)27-20-18-12-26-31-21(18)30-23(25)29-20/h3-10,12,17H,2,11,13H2,1H3,(H,28,34)(H4,25,26,27,29,30,31).

What are the key properties of ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate?

ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate has a molecular weight of 472.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 59400147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).