1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide

C46H57N13O4 — CID 177318615

About 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide

1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide (PubChem CID 177318615) has the molecular formula C46H57N13O4 and a molecular weight of 856.05 g/mol. Its IUPAC name is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide
• PubChem CID: 177318615
• Molecular Formula: C46H57N13O4
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.47
• IUPAC Name: 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.CNC(=O)CCN(C=O)c1nn(C)c2cc(N3CCOCC3)ccc12
• InChI: InChI=1S/C29H34N8O.C17H23N5O3/c1-4-14-36-28(38)24-19-30-29(31-22-9-11-23(12-10-22)35-17-15-34(3)16-18-35)33-27(24)37(36)25-13-8-21-7-6-20(5-2)26(21)32-25;1-18-16(24)5-6-22(12-23)17-14-4-3-13(11-15(14)20(2)19-17)21-7-9-25-10-8-21/h4,8-13,19-20H,1,5-7,14-18H2,2-3H3,(H,30,31,33);3-4,11-12H,5-10H2,1-2H3,(H,18,24)
• InChIKey: HLVSFTHSPWKIHX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 163.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide?

The IUPAC name of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide (CID 177318615) is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide.

What is the SMILES notation for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide?

The canonical SMILES for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.CNC(=O)CCN(C=O)c1nn(C)c2cc(N3CCOCC3)ccc12.

What is the InChIKey of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide?

The InChIKey is HLVSFTHSPWKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O.C17H23N5O3/c1-4-14-36-28(38)24-19-30-29(31-22-9-11-23(12-10-22)35-17-15-34(3)16-18-35)33-27(24)37(36)25-13-8-21-7-6-20(5-2)26(21)32-25;1-18-16(24)5-6-22(12-23)17-14-4-3-13(11-15(14)20(2)19-17)21-7-9-25-10-8-21/h4,8-13,19-20H,1,5-7,14-18H2,2-3H3,(H,30,31,33);3-4,11-12H,5-10H2,1-2H3,(H,18,24).

What are the key properties of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide?

1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide has a molecular weight of 856.05 g/mol, XLogP of 4.61, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;3-[formyl-(1-methyl-6-morpholin-4-ylindazol-3-yl)amino]-N-methylpropanamide is sourced from PubChem (CID 177318615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).