6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C33H40N8O — CID 177318376

About 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177318376) has the molecular formula C33H40N8O and a molecular weight of 564.74 g/mol. Its IUPAC name is 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177318376
• Molecular Formula: C33H40N8O
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.33
• IUPAC Name: 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C33H40N8O/c1-3-16-40-32(42)28-21-34-33(37-31(28)41(40)29-15-10-25-9-8-24(4-2)30(25)36-29)35-26-11-13-27(14-12-26)39-19-17-38(18-20-39)22-23-6-5-7-23/h3,10-15,21,23-24H,1,4-9,16-20,22H2,2H3,(H,34,35,37)
• InChIKey: ZRZZDSPAIBAZJJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	5.27
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 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177318376) is 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5CCC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

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

The InChIKey is ZRZZDSPAIBAZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O/c1-3-16-40-32(42)28-21-34-33(37-31(28)41(40)29-15-10-25-9-8-24(4-2)30(25)36-29)35-26-11-13-27(14-12-26)39-19-17-38(18-20-39)22-23-6-5-7-23/h3,10-15,21,23-24H,1,4-9,16-20,22H2,2H3,(H,34,35,37).

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

6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 564.74 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177318376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).