3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one

C18H18ClIN6O — CID 70993727

IUPAC3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(CN2N=C(I)C3C(N)=NC=NC32)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H18ClIN6O/c1-9(2)26-11(6-10-4-3-5-12(19)13(10)18(26)27)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h3-6,8-9,14,17H,7H2,1-2H3,(H2,21,22,23)
InChIKeyJFZQSZHCXDYXTA-UHFFFAOYSA-N
MW496.74 g/mol
LogP3.14
Rot. Bonds3

About 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one

3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (PubChem CID 70993727) has the molecular formula C18H18ClIN6O and a molecular weight of 496.74 g/mol. Its IUPAC name is 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
PubChem CID70993727
Molecular FormulaC18H18ClIN6O
Molecular Weight496.74 g/mol
Exact Mass496.03
IUPAC Name3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c(CN2N=C(I)C3C(N)=NC=NC32)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H18ClIN6O/c1-9(2)26-11(6-10-4-3-5-12(19)13(10)18(26)27)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h3-6,8-9,14,17H,7H2,1-2H3,(H2,21,22,23)
InChIKeyJFZQSZHCXDYXTA-UHFFFAOYSA-N
XLogP3.14
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.14
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-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (CID 70993727) is 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one is CC(C)n1c(CN2N=C(I)C3C(N)=NC=NC32)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The InChIKey is JFZQSZHCXDYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClIN6O/c1-9(2)26-11(6-10-4-3-5-12(19)13(10)18(26)27)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h3-6,8-9,14,17H,7H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one has a molecular weight of 496.74 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 70993727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).