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1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

C28H32N8O2 — CID 177283912

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5ccc6c(n5)C(C)(O)C5(CC5)C6)c4n3)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-27(38)23-18(16-28(27)10-11-28)4-9-22(31-23)36-24-21(25(37)34(36)3)17-29-26(32-24)30-19-5-7-20(8-6-19)35-14-12-33(2)13-15-35/h4-9,17,38H,10-16H2,1-3H3,(H,29,30,32)
InChIKeyFRQCLIONQGJXHZ-UHFFFAOYSA-N
MW512.62 g/mol
LogP2.55
Rot. Bonds4

About 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one

1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283912) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID177283912
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5ccc6c(n5)C(C)(O)C5(CC5)C6)c4n3)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-27(38)23-18(16-28(27)10-11-28)4-9-22(31-23)36-24-21(25(37)34(36)3)17-29-26(32-24)30-19-5-7-20(8-6-19)35-14-12-33(2)13-15-35/h4-9,17,38H,10-16H2,1-3H3,(H,29,30,32)
InChIKeyFRQCLIONQGJXHZ-UHFFFAOYSA-N
XLogP2.55
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one (CID 177283912) is 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(C)n(-c5ccc6c(n5)C(C)(O)C5(CC5)C6)c4n3)cc2)CC1.
What is the InChIKey of 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FRQCLIONQGJXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-27(38)23-18(16-28(27)10-11-28)4-9-22(31-23)36-24-21(25(37)34(36)3)17-29-26(32-24)30-19-5-7-20(8-6-19)35-14-12-33(2)13-15-35/h4-9,17,38H,10-16H2,1-3H3,(H,29,30,32).
What are the key properties of 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one?
1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 512.62 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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