1-(6-fluoro-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

C29H33FN8O — CID 152897502

IUPAC1-(6-fluoro-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(F)n1
InChIInChI=1S/C29H33FN8O/c1-3-15-37-27(39)23-20-31-28(34-26(23)38(37)25-6-4-5-24(30)33-25)32-21-7-9-22(10-8-21)36-18-13-29(14-19-36)11-16-35(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,31,32,34)
InChIKeyUERFLNFAZFJPKN-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.36
Rot. Bonds6

About 1-(6-fluoro-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-fluoro-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 152897502) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-(6-fluoro-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-fluoro-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 CID152897502
Molecular FormulaC29H33FN8O
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name1-(6-fluoro-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(F)n1
InChIInChI=1S/C29H33FN8O/c1-3-15-37-27(39)23-20-31-28(34-26(23)38(37)25-6-4-5-24(30)33-25)32-21-7-9-22(10-8-21)36-18-13-29(14-19-36)11-16-35(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,31,32,34)
InChIKeyUERFLNFAZFJPKN-UHFFFAOYSA-N
XLogP4.36
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.36
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': '2-halo_pyridine', '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-fluoro-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-fluoro-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 152897502) is 1-(6-fluoro-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-fluoro-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-fluoro-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(F)n1.
What is the InChIKey of 1-(6-fluoro-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 UERFLNFAZFJPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-3-15-37-27(39)23-20-31-28(34-26(23)38(37)25-6-4-5-24(30)33-25)32-21-7-9-22(10-8-21)36-18-13-29(14-19-36)11-16-35(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,31,32,34).
What are the key properties of 1-(6-fluoro-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-fluoro-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 528.64 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-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 152897502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).