3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C19H19IN6O — CID 70829144

IUPAC3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)nc(OC(C)C)c12
InChIInChI=1S/C19H19IN6O/c1-10(2)27-19-14-11(3)5-4-6-12(14)7-13(24-19)8-26-18-15(16(20)25-26)17(21)22-9-23-18/h4-7,9-10H,8H2,1-3H3,(H2,21,22,23)
InChIKeyLLUFXWICAQWCLK-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.71
Rot. Bonds4

About 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70829144) has the molecular formula C19H19IN6O and a molecular weight of 474.31 g/mol. Its IUPAC name is 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID70829144
Molecular FormulaC19H19IN6O
Molecular Weight474.31 g/mol
Exact Mass474.07
IUPAC Name3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)nc(OC(C)C)c12
InChIInChI=1S/C19H19IN6O/c1-10(2)27-19-14-11(3)5-4-6-12(14)7-13(24-19)8-26-18-15(16(20)25-26)17(21)22-9-23-18/h4-7,9-10H,8H2,1-3H3,(H2,21,22,23)
InChIKeyLLUFXWICAQWCLK-UHFFFAOYSA-N
XLogP3.71
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(4-methylphenyl)isoquinolin-1-one
CID 67957697
5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 71142655
1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 122705250
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
3-[(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
CID 137483655
3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one
CID 135979092
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 126756216
3-[[4-amino-3-(3-methylbut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-propan-2-ylphenyl)isoquinolin-1-one;hydrate
CID 161232880
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 70829144) is 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)nc(OC(C)C)c12.
What is the InChIKey of 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LLUFXWICAQWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN6O/c1-10(2)27-19-14-11(3)5-4-6-12(14)7-13(24-19)8-26-18-15(16(20)25-26)17(21)22-9-23-18/h4-7,9-10H,8H2,1-3H3,(H2,21,22,23).
What are the key properties of 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 474.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70829144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).