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

C29H34N8O2 — CID 139467585

IUPAC1-[(8R)-8-hydroxy-8-methyl-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@](C)(O)CCC2
InChIInChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-8-10-22(11-9-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-12-7-20-6-5-13-29(2,39)25(20)32-24/h4,7-12,19,39H,1,5-6,13-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1
InChIKeyPQNWUOCGVAIJME-GDLZYMKVSA-N
MW526.65 g/mol
LogP3.20
Rot. Bonds6

About 1-[(8R)-8-hydroxy-8-methyl-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-hydroxy-8-methyl-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 139467585) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[(8R)-8-hydroxy-8-methyl-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-hydroxy-8-methyl-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 CID139467585
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name1-[(8R)-8-hydroxy-8-methyl-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@](C)(O)CCC2
InChIInChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-8-10-22(11-9-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-12-7-20-6-5-13-29(2,39)25(20)32-24/h4,7-12,19,39H,1,5-6,13-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1
InChIKeyPQNWUOCGVAIJME-GDLZYMKVSA-N
XLogP3.20
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
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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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-hydroxy-8-methyl-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-hydroxy-8-methyl-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 139467585) is 1-[(8R)-8-hydroxy-8-methyl-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-hydroxy-8-methyl-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-hydroxy-8-methyl-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@](C)(O)CCC2.
What is the InChIKey of 1-[(8R)-8-hydroxy-8-methyl-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 PQNWUOCGVAIJME-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-8-10-22(11-9-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-12-7-20-6-5-13-29(2,39)25(20)32-24/h4,7-12,19,39H,1,5-6,13-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1.
What are the key properties of 1-[(8R)-8-hydroxy-8-methyl-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-hydroxy-8-methyl-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 526.65 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R)-8-hydroxy-8-methyl-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 139467585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).