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

C32H36N8O2 — CID 139467324

IUPAC1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C)CC4)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C32H36N8O2/c1-4-15-39-30(41)25-20-33-31(36-29(25)40(39)27-9-6-21-10-14-32(42,5-2)28(21)35-27)34-23-7-8-26-22(19-23)11-18-38(26)24-12-16-37(3)17-13-24/h4,6-9,11,18-20,24,42H,1,5,10,12-17H2,2-3H3,(H,33,34,36)/t32-/m1/s1
InChIKeyCLISMNIPEVVNCP-JGCGQSQUSA-N
MW564.69 g/mol
LogP4.67
Rot. Bonds7

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

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467324) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467324
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C)CC4)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
InChIInChI=1S/C32H36N8O2/c1-4-15-39-30(41)25-20-33-31(36-29(25)40(39)27-9-6-21-10-14-32(42,5-2)28(21)35-27)34-23-7-8-26-22(19-23)11-18-38(26)24-12-16-37(3)17-13-24/h4,6-9,11,18-20,24,42H,1,5,10,12-17H2,2-3H3,(H,33,34,36)/t32-/m1/s1
InChIKeyCLISMNIPEVVNCP-JGCGQSQUSA-N
XLogP4.67
TPSA106.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467324) is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(ccn4C4CCN(C)CC4)c3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.
What is the InChIKey of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is CLISMNIPEVVNCP-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-4-15-39-30(41)25-20-33-31(36-29(25)40(39)27-9-6-21-10-14-32(42,5-2)28(21)35-27)34-23-7-8-26-22(19-23)11-18-38(26)24-12-16-37(3)17-13-24/h4,6-9,11,18-20,24,42H,1,5,10,12-17H2,2-3H3,(H,33,34,36)/t32-/m1/s1.
What are the key properties of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 564.69 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[1-(1-methylpiperidin-4-yl)indol-5-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).