8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C21H15ClFN7O — CID 118044426

IUPAC8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccnc1F
InChIInChI=1S/C21H15ClFN7O/c1-11(29-20-17-19(26-9-25-17)27-10-28-20)15-8-12-4-2-5-13(22)16(12)21(31)30(15)14-6-3-7-24-18(14)23/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyVJUDULNXJWFCAR-NSHDSACASA-N
MW435.85 g/mol
LogP4.02
Rot. Bonds4

About 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 118044426) has the molecular formula C21H15ClFN7O and a molecular weight of 435.85 g/mol. Its IUPAC name is 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID118044426
Molecular FormulaC21H15ClFN7O
Molecular Weight435.85 g/mol
Exact Mass435.10
IUPAC Name8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccnc1F
InChIInChI=1S/C21H15ClFN7O/c1-11(29-20-17-19(26-9-25-17)27-10-28-20)15-8-12-4-2-5-13(22)16(12)21(31)30(15)14-6-3-7-24-18(14)23/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyVJUDULNXJWFCAR-NSHDSACASA-N
XLogP4.02
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 118044426) is 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1cccnc1F.
What is the InChIKey of 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is VJUDULNXJWFCAR-NSHDSACASA-N. The full InChI is InChI=1S/C21H15ClFN7O/c1-11(29-20-17-19(26-9-25-17)27-10-28-20)15-8-12-4-2-5-13(22)16(12)21(31)30(15)14-6-3-7-24-18(14)23/h2-11H,1H3,(H2,25,26,27,28,29)/t11-/m0/s1.
What are the key properties of 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 435.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 118044426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).