6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol

C26H32N8O — CID 163799016

IUPAC6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
SMILESC=CCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2N1c1cc(C)ccn1
InChIInChI=1S/C26H32N8O/c1-5-10-33-25(35)21-17-28-26(30-24(21)34(33)23-15-18(2)8-9-27-23)29-20-6-7-22(19(3)16-20)32-13-11-31(4)12-14-32/h5-9,15-17,25,35H,1,10-14H2,2-4H3,(H,28,29,30)
InChIKeyNDIZNGUQGYFPRQ-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.53
Rot. Bonds6

About 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol

6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol (PubChem CID 163799016) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol.

Molecular Properties

Compound Name6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
PubChem CID163799016
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
SMILESC=CCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2N1c1cc(C)ccn1
InChIInChI=1S/C26H32N8O/c1-5-10-33-25(35)21-17-28-26(30-24(21)34(33)23-15-18(2)8-9-27-23)29-20-6-7-22(19(3)16-20)32-13-11-31(4)12-14-32/h5-9,15-17,25,35H,1,10-14H2,2-4H3,(H,28,29,30)
InChIKeyNDIZNGUQGYFPRQ-UHFFFAOYSA-N
XLogP3.53
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.53
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'}

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Related Compounds

(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 156524051
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol
CID 176715237
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
[8-(6-amino-2-pyridinyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]methanol;methylsulfanylmethane
CID 176715236
N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 71487329
1-(6-dimethylphosphoryl-2-pyridinyl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-3H-pyrazolo[3,4-d]pyrimidin-3-ol
CID 138553840
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555978
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899241
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-[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
CID 143570948

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The IUPAC name of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol (CID 163799016) is 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol.
What is the SMILES notation for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The canonical SMILES for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol is C=CCN1C(O)c2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2N1c1cc(C)ccn1.
What is the InChIKey of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
The InChIKey is NDIZNGUQGYFPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-5-10-33-25(35)21-17-28-26(30-24(21)34(33)23-15-18(2)8-9-27-23)29-20-6-7-22(19(3)16-20)32-13-11-31(4)12-14-32/h5-9,15-17,25,35H,1,10-14H2,2-4H3,(H,28,29,30).
What are the key properties of 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol?
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol has a molecular weight of 472.60 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol is sourced from PubChem (CID 163799016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).