1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H38F2N8O2 — CID 148758329

IUPAC1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1
InChIInChI=1S/C32H38F2N8O2/c1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32/h4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38)
InChIKeyOGAWZBDIEXIXPY-UHFFFAOYSA-N
MW604.71 g/mol
LogP4.69
Rot. Bonds8

About 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 148758329) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID148758329
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Name1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1
InChIInChI=1S/C32H38F2N8O2/c1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32/h4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38)
InChIKeyOGAWZBDIEXIXPY-UHFFFAOYSA-N
XLogP4.69
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 54.69
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'}

Analyze 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 148758329) is 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(C)(O)C(F)F)n1.
What is the InChIKey of 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is OGAWZBDIEXIXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-4-16-41-28(43)24-21-35-30(38-27(24)42(41)26-7-5-6-25(37-26)31(2,44)29(33)34)36-22-8-10-23(11-9-22)40-19-14-32(15-20-40)12-17-39(3)18-13-32/h4-11,21,29,44H,1,12-20H2,2-3H3,(H,35,36,38).
What are the key properties of 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 604.71 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 148758329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).