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

C29H34N8O2 — CID 139467637

IUPAC1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIInChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)
InChIKeyOXTSYWDBUVRXFF-UHFFFAOYSA-N
MW526.65 g/mol
LogP3.20
Rot. Bonds7

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

1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467637) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467637
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
InChIInChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)
InChIKeyOXTSYWDBUVRXFF-UHFFFAOYSA-N
XLogP3.20
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467637) is 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.
What is the InChIKey of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is OXTSYWDBUVRXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33).
What are the key properties of 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 526.65 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).