1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C28H32N8O — CID 156524054

IUPAC1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
InChIInChI=1S/C28H32N8O/c1-3-15-35-27(37)23-18-30-28(31-21-8-10-22(11-9-21)34-16-13-29-14-17-34)33-26(23)36(35)24-12-7-20-6-5-19(4-2)25(20)32-24/h3,7-12,18-19,29H,1,4-6,13-17H2,2H3,(H,30,31,33)
InChIKeyUBKIHCSSHPODGW-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.76
Rot. Bonds7

About 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 156524054) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID156524054
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
InChIInChI=1S/C28H32N8O/c1-3-15-35-27(37)23-18-30-28(31-21-8-10-22(11-9-21)34-16-13-29-14-17-34)33-26(23)36(35)24-12-7-20-6-5-19(4-2)25(20)32-24/h3,7-12,18-19,29H,1,4-6,13-17H2,2H3,(H,30,31,33)
InChIKeyUBKIHCSSHPODGW-UHFFFAOYSA-N
XLogP3.76
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

6-[4-[4-(cyclobutylmethyl)piperazin-1-yl]anilino]-1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177318376
1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524217
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 156524017
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(2-methoxyethyl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 174268016
3-[4-[4-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl-(trihydroxymethyl)amino]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 177240366
3-[4-[4-[2-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-2-hydroxyethyl]piperazin-1-yl]anilino]piperidine-2,6-dione
CID 171098592
3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione
CID 171098617
3-[4-[4-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]amino]butoxy]phenyl]piperidine-2,6-dione
CID 171098603
1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 155451492
3-[6-[3-[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166143431
1-[(7S)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170006142
3-[6-[3-[[4-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166143378

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 156524054) is 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.
What is the InChIKey of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is UBKIHCSSHPODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-3-15-35-27(37)23-18-30-28(31-21-8-10-22(11-9-21)34-16-13-29-14-17-34)33-26(23)36(35)24-12-7-20-6-5-19(4-2)25(20)32-24/h3,7-12,18-19,29H,1,4-6,13-17H2,2H3,(H,30,31,33).
What are the key properties of 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 496.62 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 156524054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).