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

C27H30N6O2 — CID 174268016

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

1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 174268016) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 174268016
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(CCOC)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C27H30N6O2/c1-4-15-32-26(34)22-17-28-27(29-21-11-6-18(7-12-21)14-16-35-3)31-25(22)33(32)23-13-10-20-9-8-19(5-2)24(20)30-23/h4,6-7,10-13,17,19H,1,5,8-9,14-16H2,2-3H3,(H,28,29,31)
• InChIKey: VRNKNHXUSKXULN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 174268016) is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

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

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

The InChIKey is VRNKNHXUSKXULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-4-15-32-26(34)22-17-28-27(29-21-11-6-18(7-12-21)14-16-35-3)31-25(22)33(32)23-13-10-20-9-8-19(5-2)24(20)30-23/h4,6-7,10-13,17,19H,1,5,8-9,14-16H2,2-3H3,(H,28,29,31).

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

1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 470.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 174268016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).