2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C17H15ClN6O — CID 71291792

IUPAC2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1C
InChIInChI=1S/C17H15ClN6O/c1-9(22-15-11(7-19)8-21-17(20)23-15)13-6-10-4-3-5-12(18)14(10)16(25)24(13)2/h3-6,8-9H,1-2H3,(H3,20,21,22,23)/t9-/m0/s1
InChIKeyJUPMPNXRVSSWLL-VIFPVBQESA-N
MW354.80 g/mol
LogP2.61
Rot. Bonds3

About 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71291792) has the molecular formula C17H15ClN6O and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71291792
Molecular FormulaC17H15ClN6O
Molecular Weight354.80 g/mol
Exact Mass354.10
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1C
InChIInChI=1S/C17H15ClN6O/c1-9(22-15-11(7-19)8-21-17(20)23-15)13-6-10-4-3-5-12(18)14(10)16(25)24(13)2/h3-6,8-9H,1-2H3,(H3,20,21,22,23)/t9-/m0/s1
InChIKeyJUPMPNXRVSSWLL-VIFPVBQESA-N
XLogP2.61
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
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2-amino-4-[1-[8-chloro-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
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2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
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2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 71291792) is 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1C.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is JUPMPNXRVSSWLL-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15ClN6O/c1-9(22-15-11(7-19)8-21-17(20)23-15)13-6-10-4-3-5-12(18)14(10)16(25)24(13)2/h3-6,8-9H,1-2H3,(H3,20,21,22,23)/t9-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 354.80 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71291792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).