3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

C25H23IN6O — CID 58008702

IUPAC3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIInChI=1S/C25H23IN6O/c1-14(2)18-9-4-5-10-19(18)32-17(11-16-8-6-7-15(3)20(16)25(32)33)12-31-24-21(22(26)30-31)23(27)28-13-29-24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,29)
InChIKeyBLDSSOYUHSYANK-UHFFFAOYSA-N
MW550.40 g/mol
LogP4.80
Rot. Bonds4

About 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (PubChem CID 58008702) has the molecular formula C25H23IN6O and a molecular weight of 550.40 g/mol. Its IUPAC name is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
PubChem CID58008702
Molecular FormulaC25H23IN6O
Molecular Weight550.40 g/mol
Exact Mass550.10
IUPAC Name3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12
InChIInChI=1S/C25H23IN6O/c1-14(2)18-9-4-5-10-19(18)32-17(11-16-8-6-7-15(3)20(16)25(32)33)12-31-24-21(22(26)30-31)23(27)28-13-29-24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,29)
InChIKeyBLDSSOYUHSYANK-UHFFFAOYSA-N
XLogP4.80
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one (CID 58008702) is 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.
What is the InChIKey of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?
The InChIKey is BLDSSOYUHSYANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23IN6O/c1-14(2)18-9-4-5-10-19(18)32-17(11-16-8-6-7-15(3)20(16)25(32)33)12-31-24-21(22(26)30-31)23(27)28-13-29-24/h4-11,13-14H,12H2,1-3H3,(H2,27,28,29).
What are the key properties of 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one?
3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one has a molecular weight of 550.40 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).