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

C18H16ClIN6O — CID 70802256

IUPAC3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESNC1=NC=NC2C1C(I)=NN2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C18H16ClIN6O/c19-12-3-1-2-9-6-11(26(10-4-5-10)18(27)13(9)12)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h1-3,6,8,10,14,17H,4-5,7H2,(H2,21,22,23)
InChIKeyZDICIFDVVDBBNG-UHFFFAOYSA-N
MW494.72 g/mol
LogP2.90
Rot. Bonds3

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

3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (PubChem CID 70802256) has the molecular formula C18H16ClIN6O and a molecular weight of 494.72 g/mol. Its IUPAC name is 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
PubChem CID70802256
Molecular FormulaC18H16ClIN6O
Molecular Weight494.72 g/mol
Exact Mass494.01
IUPAC Name3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESNC1=NC=NC2C1C(I)=NN2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C18H16ClIN6O/c19-12-3-1-2-9-6-11(26(10-4-5-10)18(27)13(9)12)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h1-3,6,8,10,14,17H,4-5,7H2,(H2,21,22,23)
InChIKeyZDICIFDVVDBBNG-UHFFFAOYSA-N
XLogP2.90
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopropylisoquinolin-1-one?
The IUPAC name of 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (CID 70802256) is 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-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-cyclopropylisoquinolin-1-one?
The canonical SMILES for 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is NC1=NC=NC2C1C(I)=NN2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The InChIKey is ZDICIFDVVDBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN6O/c19-12-3-1-2-9-6-11(26(10-4-5-10)18(27)13(9)12)7-25-17-14(15(20)24-25)16(21)22-8-23-17/h1-3,6,8,10,14,17H,4-5,7H2,(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-cyclopropylisoquinolin-1-one?
3-[(4-amino-3-iodo-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-8-chloro-2-cyclopropylisoquinolin-1-one has a molecular weight of 494.72 g/mol, XLogP of 2.90, 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-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 70802256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).