1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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

C33H38F2N8O2 — CID 153312496

IUPAC1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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(C2(O)CC(F)(F)C2)n1
InChIInChI=1S/C33H38F2N8O2/c1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31/h3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39)
InChIKeyIMFQZFWBEWSPOP-UHFFFAOYSA-N
MW616.72 g/mol
LogP4.84
Rot. Bonds7

About 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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 153312496) has the molecular formula C33H38F2N8O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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 CID153312496
Molecular FormulaC33H38F2N8O2
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC Name1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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(C2(O)CC(F)(F)C2)n1
InChIInChI=1S/C33H38F2N8O2/c1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31/h3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39)
InChIKeyIMFQZFWBEWSPOP-UHFFFAOYSA-N
XLogP4.84
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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 153312496) is 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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(C2(O)CC(F)(F)C2)n1.
What is the InChIKey of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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 IMFQZFWBEWSPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N8O2/c1-3-15-42-29(44)25-20-36-30(39-28(25)43(42)27-6-4-5-26(38-27)32(45)21-33(34,35)22-32)37-23-7-9-24(10-8-23)41-18-13-31(14-19-41)11-16-40(2)17-12-31/h3-10,20,45H,1,11-19,21-22H2,2H3,(H,36,37,39).
What are the key properties of 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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-(3,3-difluoro-1-hydroxycyclobutyl)-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 616.72 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,3-difluoro-1-hydroxycyclobutyl)-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 153312496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).