1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H32N8O — CID 139482331

About 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139482331) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139482331
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cc2c(cn1)CCC2C
• InChI: InChI=1S/C28H32N8O/c1-4-11-35-27(37)24-18-30-28(31-21-7-9-22(10-8-21)34-14-12-33(3)13-15-34)32-26(24)36(35)25-16-23-19(2)5-6-20(23)17-29-25/h4,7-10,16-19H,1,5-6,11-15H2,2-3H3,(H,30,31,32)
• InChIKey: UQJSECWGWHSRCL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139482331) is 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cc2c(cn1)CCC2C.

What is the InChIKey of 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is UQJSECWGWHSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-4-11-35-27(37)24-18-30-28(31-21-7-9-22(10-8-21)34-14-12-33(3)13-15-34)32-26(24)36(35)25-16-23-19(2)5-6-20(23)17-29-25/h4,7-10,16-19H,1,5-6,11-15H2,2-3H3,(H,30,31,32).

What are the key properties of 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 496.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139482331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).