8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one

C15H14Cl2N6O — CID 123598288

IUPAC8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C15H14Cl2N6O/c1-6(20-13-11(17)12(18)22-15(19)23-13)9-5-7-3-2-4-8(16)10(7)14(24)21-9/h2-6H,1H3,(H,21,24)(H5,18,19,20,22,23)
InChIKeyRUIVWNWJRXVNDW-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.96
Rot. Bonds3

About 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one

8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one (PubChem CID 123598288) has the molecular formula C15H14Cl2N6O and a molecular weight of 365.22 g/mol. Its IUPAC name is 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one
PubChem CID123598288
Molecular FormulaC15H14Cl2N6O
Molecular Weight365.22 g/mol
Exact Mass364.06
IUPAC Name8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one
SMILESCC(Nc1nc(N)nc(N)c1Cl)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C15H14Cl2N6O/c1-6(20-13-11(17)12(18)22-15(19)23-13)9-5-7-3-2-4-8(16)10(7)14(24)21-9/h2-6H,1H3,(H,21,24)(H5,18,19,20,22,23)
InChIKeyRUIVWNWJRXVNDW-UHFFFAOYSA-N
XLogP2.96
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
CID 123377877
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291809
5-chloro-2-[1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137083401
3-(5-amino-1H-pyrazol-3-yl)-5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118575288
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]benzamide
CID 118571622
3-[5-chloro-2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]propylcarbamic acid
CID 118574265
8-chloro-3-methyl-2H-isoquinolin-1-one
CID 114517583
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-5-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576214
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 137463969
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one (CID 123598288) is 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one is CC(Nc1nc(N)nc(N)c1Cl)c1cc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one?
The InChIKey is RUIVWNWJRXVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N6O/c1-6(20-13-11(17)12(18)22-15(19)23-13)9-5-7-3-2-4-8(16)10(7)14(24)21-9/h2-6H,1H3,(H,21,24)(H5,18,19,20,22,23).
What are the key properties of 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one?
8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one has a molecular weight of 365.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 123598288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).