6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

C29H28N10O — CID 170287260

IUPAC6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5C)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIInChI=1S/C29H28N10O/c1-3-13-38-28(40)23-15-32-29(33-19-7-9-20(10-8-19)37-18-21-14-22(37)17-36(21)2)35-27(23)39(38)26-6-4-5-24(34-26)25-16-30-11-12-31-25/h3-12,15-16,21-22H,1,13-14,17-18H2,2H3,(H,32,33,35)/t21-,22-/m1/s1
InChIKeyLDMMCLUCHCIVJO-FGZHOGPDSA-N
MW532.61 g/mol
LogP3.26
Rot. Bonds7

About 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170287260) has the molecular formula C29H28N10O and a molecular weight of 532.61 g/mol. Its IUPAC name is 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID170287260
Molecular FormulaC29H28N10O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Name6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5C)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIInChI=1S/C29H28N10O/c1-3-13-38-28(40)23-15-32-29(33-19-7-9-20(10-8-19)37-18-21-14-22(37)17-36(21)2)35-27(23)39(38)26-6-4-5-24(34-26)25-16-30-11-12-31-25/h3-12,15-16,21-22H,1,13-14,17-18H2,2H3,(H,32,33,35)/t21-,22-/m1/s1
InChIKeyLDMMCLUCHCIVJO-FGZHOGPDSA-N
XLogP3.26
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170287260) is 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5C)cc3)nc2n1-c1cccc(-c2cnccn2)n1.
What is the InChIKey of 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is LDMMCLUCHCIVJO-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H28N10O/c1-3-13-38-28(40)23-15-32-29(33-19-7-9-20(10-8-19)37-18-21-14-22(37)17-36(21)2)35-27(23)39(38)26-6-4-5-24(34-26)25-16-30-11-12-31-25/h3-12,15-16,21-22H,1,13-14,17-18H2,2H3,(H,32,33,35)/t21-,22-/m1/s1.
What are the key properties of 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 532.61 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170287260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).