6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H30N8O2 — CID 170007283

About 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170007283) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170007283
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(NCCN)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C26H30N8O2/c1-3-15-33-24(35)20-16-29-25(30-19-8-6-18(7-9-19)28-14-13-27)32-23(20)34(33)21-10-5-17-11-12-26(36,4-2)22(17)31-21/h3,5-10,16,28,36H,1,4,11-15,27H2,2H3,(H,29,30,32)/t26-/m1/s1
• InChIKey: KPLIOUDUMQUPKC-AREMUKBSSA-N
• XLogP: 2.82
• TPSA: 135.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170007283) is 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(NCCN)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is KPLIOUDUMQUPKC-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-3-15-33-24(35)20-16-29-25(30-19-8-6-18(7-9-19)28-14-13-27)32-23(20)34(33)21-10-5-17-11-12-26(36,4-2)22(17)31-21/h3,5-10,16,28,36H,1,4,11-15,27H2,2H3,(H,29,30,32)/t26-/m1/s1.

What are the key properties of 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 486.58 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-aminoethylamino)anilino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170007283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).