6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C26H31N7O3 — CID 153338792

IUPAC6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C26H31N7O3/c1-6-14-32-24(34)20-17-27-25(28-18-10-12-19(13-11-18)36-16-15-31(4)5)30-23(20)33(32)22-9-7-8-21(29-22)26(2,3)35/h6-13,17,35H,1,14-16H2,2-5H3,(H,27,28,30)
InChIKeyXHZYZBBELANBFU-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.07
Rot. Bonds10

About 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 153338792) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID153338792
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIInChI=1S/C26H31N7O3/c1-6-14-32-24(34)20-17-27-25(28-18-10-12-19(13-11-18)36-16-15-31(4)5)30-23(20)33(32)22-9-7-8-21(29-22)26(2,3)35/h6-13,17,35H,1,14-16H2,2-5H3,(H,27,28,30)
InChIKeyXHZYZBBELANBFU-UHFFFAOYSA-N
XLogP3.07
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 153338792) is 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n1-c1cccc(C(C)(C)O)n1.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XHZYZBBELANBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-6-14-32-24(34)20-17-27-25(28-18-10-12-19(13-11-18)36-16-15-31(4)5)30-23(20)33(32)22-9-7-8-21(29-22)26(2,3)35/h6-13,17,35H,1,14-16H2,2-5H3,(H,27,28,30).
What are the key properties of 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 489.58 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethoxy]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 153338792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).