1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H36N8O2 — CID 139467036

IUPAC1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-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)CCC2
InChIInChI=1S/C30H36N8O2/c1-4-15-37-28(39)24-20-31-29(32-22-9-11-23(12-10-22)36-18-16-35(3)17-19-36)34-27(24)38(37)25-13-8-21-7-6-14-30(40,5-2)26(21)33-25/h4,8-13,20,40H,1,5-7,14-19H2,2-3H3,(H,31,32,34)/t30-/m1/s1
InChIKeyFHIJYOQGUIUEDJ-SSEXGKCCSA-N
MW540.67 g/mol
LogP3.59
Rot. Bonds7

About 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139467036) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID139467036
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-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)CCC2
InChIInChI=1S/C30H36N8O2/c1-4-15-37-28(39)24-20-31-29(32-22-9-11-23(12-10-22)36-18-16-35(3)17-19-36)34-27(24)38(37)25-13-8-21-7-6-14-30(40,5-2)26(21)33-25/h4,8-13,20,40H,1,5-7,14-19H2,2-3H3,(H,31,32,34)/t30-/m1/s1
InChIKeyFHIJYOQGUIUEDJ-SSEXGKCCSA-N
XLogP3.59
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.59
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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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-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 139467036) is 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-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-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-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)CCC2.
What is the InChIKey of 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FHIJYOQGUIUEDJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-4-15-37-28(39)24-20-31-29(32-22-9-11-23(12-10-22)36-18-16-35(3)17-19-36)34-27(24)38(37)25-13-8-21-7-6-14-30(40,5-2)26(21)33-25/h4,8-13,20,40H,1,5-7,14-19H2,2-3H3,(H,31,32,34)/t30-/m1/s1.
What are the key properties of 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 540.67 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-8-ethyl-8-hydroxy-6,7-dihydro-5H-quinolin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139467036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).