6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C30H33F3N8O — CID 147524822

IUPAC6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C30H33F3N8O/c1-3-15-40-27(42)23-20-34-28(37-26(23)41(40)25-6-4-5-24(36-25)30(31,32)33)35-21-7-9-22(10-8-21)39-18-13-29(14-19-39)11-16-38(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,34,35,37)
InChIKeyFLWLGZQZNAISEH-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.24
Rot. Bonds6

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

6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 147524822) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID147524822
Molecular FormulaC30H33F3N8O
Molecular Weight578.64 g/mol
Exact Mass578.27
IUPAC Name6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C30H33F3N8O/c1-3-15-40-27(42)23-20-34-28(37-26(23)41(40)25-6-4-5-24(36-25)30(31,32)33)35-21-7-9-22(10-8-21)39-18-13-29(14-19-39)11-16-38(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,34,35,37)
InChIKeyFLWLGZQZNAISEH-UHFFFAOYSA-N
XLogP5.24
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.24
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 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 147524822) is 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C(F)(F)F)n1.
What is the InChIKey of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FLWLGZQZNAISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-3-15-40-27(42)23-20-34-28(37-26(23)41(40)25-6-4-5-24(36-25)30(31,32)33)35-21-7-9-22(10-8-21)39-18-13-29(14-19-39)11-16-38(2)17-12-29/h3-10,20H,1,11-19H2,2H3,(H,34,35,37).
What are the key properties of 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 578.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 147524822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).