1-[6-(1,1-difluoroethyl)-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

C31H36F2N8O — CID 147602179

IUPAC1-[6-(1,1-difluoroethyl)-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)(F)F)n1
InChIInChI=1S/C31H36F2N8O/c1-4-16-40-28(42)24-21-34-29(37-27(24)41(40)26-7-5-6-25(36-26)30(2,32)33)35-22-8-10-23(11-9-22)39-19-14-31(15-20-39)12-17-38(3)18-13-31/h4-11,21H,1,12-20H2,2-3H3,(H,34,35,37)
InChIKeyGAIXRRIBXMVVAD-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.33
Rot. Bonds7

About 1-[6-(1,1-difluoroethyl)-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-difluoroethyl)-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 147602179) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-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-difluoroethyl)-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 CID147602179
Molecular FormulaC31H36F2N8O
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name1-[6-(1,1-difluoroethyl)-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)(F)F)n1
InChIInChI=1S/C31H36F2N8O/c1-4-16-40-28(42)24-21-34-29(37-27(24)41(40)26-7-5-6-25(36-26)30(2,32)33)35-22-8-10-23(11-9-22)39-19-14-31(15-20-39)12-17-38(3)18-13-31/h4-11,21H,1,12-20H2,2-3H3,(H,34,35,37)
InChIKeyGAIXRRIBXMVVAD-UHFFFAOYSA-N
XLogP5.33
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.33
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-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-difluoroethyl)-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 147602179) is 1-[6-(1,1-difluoroethyl)-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-difluoroethyl)-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-difluoroethyl)-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)(F)F)n1.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-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 GAIXRRIBXMVVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-4-16-40-28(42)24-21-34-29(37-27(24)41(40)26-7-5-6-25(36-26)30(2,32)33)35-22-8-10-23(11-9-22)39-19-14-31(15-20-39)12-17-38(3)18-13-31/h4-11,21H,1,12-20H2,2-3H3,(H,34,35,37).
What are the key properties of 1-[6-(1,1-difluoroethyl)-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-difluoroethyl)-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 574.68 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-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 147602179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).