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

C28H30N8O2 — CID 155194035

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

1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155194035) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 155194035
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C#CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2
• InChI: InChI=1S/C28H30N8O2/c1-4-13-35-26(37)22-18-29-27(30-20-6-8-21(9-7-20)34-16-14-33(3)15-17-34)32-25(22)36(35)23-10-5-19-11-12-28(2,38)24(19)31-23/h1,5-10,18,38H,11-17H2,2-3H3,(H,29,30,32)/t28-/m1/s1
• InChIKey: CQDKZRPEALDJJH-MUUNZHRXSA-N
• XLogP: 2.26
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one (CID 155194035) is 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one is C#CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2.

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

The InChIKey is CQDKZRPEALDJJH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-4-13-35-26(37)22-18-29-27(30-20-6-8-21(9-7-20)34-16-14-33(3)15-17-34)32-25(22)36(35)23-10-5-19-11-12-28(2,38)24(19)31-23/h1,5-10,18,38H,11-17H2,2-3H3,(H,29,30,32)/t28-/m1/s1.

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

1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 510.60 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-ynylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155194035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).