1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde

C26H32N8O2 — CID 175149883

IUPAC1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)N(C)C4C=O)cc2)CC1
InChIInChI=1S/C26H32N8O2/c1-26(2,36)22-6-5-7-23(29-22)34-24-20(21(17-35)32(34)4)16-27-25(30-24)28-18-8-10-19(11-9-18)33-14-12-31(3)13-15-33/h5-11,16-17,21,36H,12-15H2,1-4H3,(H,27,28,30)
InChIKeyOWFHBUDTOGTZGN-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.83
Rot. Bonds6

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde (PubChem CID 175149883) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde
PubChem CID175149883
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)N(C)C4C=O)cc2)CC1
InChIInChI=1S/C26H32N8O2/c1-26(2,36)22-6-5-7-23(29-22)34-24-20(21(17-35)32(34)4)16-27-25(30-24)28-18-8-10-19(11-9-18)33-14-12-31(3)13-15-33/h5-11,16-17,21,36H,12-15H2,1-4H3,(H,27,28,30)
InChIKeyOWFHBUDTOGTZGN-UHFFFAOYSA-N
XLogP2.83
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.83
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
8-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-2-enyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123365748
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one
CID 171351565
2-(3-chlorophenyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 171342701
2-[6-[6-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
CID 155147142
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;sulfuric acid
CID 25064695
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methane;N-phosphorosomethanamine
CID 159854023
2-[6-[6-tert-butyl-2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
CID 155147113
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;N-phosphorosomethanamine;propan-2-ol
CID 158266172
7-cyclopropyl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 70951109
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 139434580

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?
The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde (CID 175149883) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?
The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde is CN1CCN(c2ccc(Nc3ncc4c(n3)N(c3cccc(C(C)(C)O)n3)N(C)C4C=O)cc2)CC1.
What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?
The InChIKey is OWFHBUDTOGTZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-26(2,36)22-6-5-7-23(29-22)34-24-20(21(17-35)32(34)4)16-27-25(30-24)28-18-8-10-19(11-9-18)33-14-12-31(3)13-15-33/h5-11,16-17,21,36H,12-15H2,1-4H3,(H,27,28,30).
What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde?
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde has a molecular weight of 488.60 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-3H-pyrazolo[3,4-d]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 175149883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).