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

C28H32N8O2 — CID 139467518

IUPAC1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[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@@](O)(CC)CC2
InChIInChI=1S/C28H32N8O2/c1-3-15-35-26(37)22-18-30-27(31-20-6-8-21(9-7-20)34-16-13-29-14-17-34)33-25(22)36(35)23-10-5-19-11-12-28(38,4-2)24(19)32-23/h3,5-10,18,29,38H,1,4,11-17H2,2H3,(H,30,31,33)/t28-/m1/s1
InChIKeyNTSGMZSNBBYMCF-MUUNZHRXSA-N
MW512.62 g/mol
LogP2.86
Rot. Bonds7

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

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467518) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-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-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467518
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[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@@](O)(CC)CC2
InChIInChI=1S/C28H32N8O2/c1-3-15-35-26(37)22-18-30-27(31-20-6-8-21(9-7-20)34-16-13-29-14-17-34)33-25(22)36(35)23-10-5-19-11-12-28(38,4-2)24(19)32-23/h3,5-10,18,29,38H,1,4,11-17H2,2H3,(H,30,31,33)/t28-/m1/s1
InChIKeyNTSGMZSNBBYMCF-MUUNZHRXSA-N
XLogP2.86
TPSA113.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.86
H-Bond Donors ≤ 53
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'}

Analyze 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[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

MK 1775
CID 24856436
Azenosertib
CID 139467635
US11124518, Example 5
CID 137464159
1-[3-(2-Hydroxypropan-2-yl)phenyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 24856612
Methyl 4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylate
CID 129081124
US11124518, Example 6
CID 137463832
US11124518, Example 2
CID 137471926
US11124518, Example 12
CID 137471929
US11124518, Example 11
CID 137471984
Wee1-IN-3
CID 137471996
US11124518, Example 16
CID 137472006
US11124518, Example 13
CID 137472013

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-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-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467518) is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[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-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-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-(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@@](O)(CC)CC2.
What is the InChIKey of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is NTSGMZSNBBYMCF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-3-15-35-26(37)22-18-30-27(31-20-6-8-21(9-7-20)34-16-13-29-14-17-34)33-25(22)36(35)23-10-5-19-11-12-28(38,4-2)24(19)32-23/h3,5-10,18,29,38H,1,4,11-17H2,2H3,(H,30,31,33)/t28-/m1/s1.
What are the key properties of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 512.62 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 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-(4-piperazin-1-ylanilino)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).