6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C25H27N7O — CID 67170315

IUPAC6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1ccccn1
InChIInChI=1S/C25H27N7O/c1-3-14-31-24(33)21-17-27-25(29-23(21)32(31)22-6-4-5-13-26-22)28-20-9-7-18(8-10-20)19-11-15-30(2)16-12-19/h3-10,13,17,19H,1,11-12,14-16H2,2H3,(H,27,28,29)
InChIKeyILPFUPJTOSTFFV-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.72
Rot. Bonds6

About 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67170315) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID67170315
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1ccccn1
InChIInChI=1S/C25H27N7O/c1-3-14-31-24(33)21-17-27-25(29-23(21)32(31)22-6-4-5-13-26-22)28-20-9-7-18(8-10-20)19-11-15-30(2)16-12-19/h3-10,13,17,19H,1,11-12,14-16H2,2H3,(H,27,28,29)
InChIKeyILPFUPJTOSTFFV-UHFFFAOYSA-N
XLogP3.72
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67170242
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[1-(2-methylsulfanylethyl)piperidin-4-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 176966702
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-[4-(4-pyrrolidin-1-ylcyclohexyl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 155451850
6-[3-(hydroxymethyl)-4-(4-hydroxypiperidin-1-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555920
1-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]-6-[(1-methylpyrazol-4-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172628984
N-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]cyclohexyl]methanesulfonamide
CID 163284366
6-[4-[4-[ethyl(methyl)amino]cyclohexyl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 155451847
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 163578374
6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-(6-methyl-2-pyridinyl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 171348302
1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 129091290
6-[4-(4-methylpiperazin-1-yl)anilino]-1-[6-(5-methylpyrimidin-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282582
2-ethyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 142557305

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 67170315) is 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1ccccn1.
What is the InChIKey of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ILPFUPJTOSTFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c1-3-14-31-24(33)21-17-27-25(29-23(21)32(31)22-6-4-5-13-26-22)28-20-9-7-18(8-10-20)19-11-15-30(2)16-12-19/h3-10,13,17,19H,1,11-12,14-16H2,2H3,(H,27,28,29).
What are the key properties of 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 441.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enyl-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67170315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).