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

C33H37F3N8O — CID 147084158

IUPAC6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(F)CC(F)(F)C2)n1
InChIInChI=1S/C33H37F3N8O/c1-3-15-43-29(45)25-20-37-30(40-28(25)44(43)27-6-4-5-26(39-27)32(34)21-33(35,36)22-32)38-23-7-9-24(10-8-23)42-18-13-31(14-19-42)11-16-41(2)17-12-31/h3-10,20H,1,11-19,21-22H2,2H3,(H,37,38,40)
InChIKeyBHMWHIBJBPPDED-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.81
Rot. Bonds7

About 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 147084158) has the molecular formula C33H37F3N8O and a molecular weight of 618.71 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-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID147084158
Molecular FormulaC33H37F3N8O
Molecular Weight618.71 g/mol
Exact Mass618.30
IUPAC Name6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(F)CC(F)(F)C2)n1
InChIInChI=1S/C33H37F3N8O/c1-3-15-43-29(45)25-20-37-30(40-28(25)44(43)27-6-4-5-26(39-27)32(34)21-33(35,36)22-32)38-23-7-9-24(10-8-23)42-18-13-31(14-19-42)11-16-41(2)17-12-31/h3-10,20H,1,11-19,21-22H2,2H3,(H,37,38,40)
InChIKeyBHMWHIBJBPPDED-UHFFFAOYSA-N
XLogP5.81
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.81
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'}

Analyze 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[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 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 147084158) is 6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enyl-1-[6-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1cccc(C2(F)CC(F)(F)C2)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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is BHMWHIBJBPPDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O/c1-3-15-43-29(45)25-20-37-30(40-28(25)44(43)27-6-4-5-26(39-27)32(34)21-33(35,36)22-32)38-23-7-9-24(10-8-23)42-18-13-31(14-19-42)11-16-41(2)17-12-31/h3-10,20H,1,11-19,21-22H2,2H3,(H,37,38,40).
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-(1,3,3-trifluorocyclobutyl)-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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 618.71 g/mol, XLogP of 5.81, 7 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-(1,3,3-trifluorocyclobutyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 147084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).