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

C18H17ClN6O — CID 71276129

IUPAC2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCn1c([C@H](C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H17ClN6O/c1-3-25-14(7-11-5-4-6-13(19)15(11)17(25)26)10(2)23-16-12(8-20)9-22-18(21)24-16/h4-7,9-10H,3H2,1-2H3,(H3,21,22,23,24)/t10-/m0/s1
InChIKeyCODNZGOLQUHKII-JTQLQIEISA-N
MW368.83 g/mol
LogP3.09
Rot. Bonds4

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

2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276129) has the molecular formula C18H17ClN6O and a molecular weight of 368.83 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276129
Molecular FormulaC18H17ClN6O
Molecular Weight368.83 g/mol
Exact Mass368.12
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCn1c([C@H](C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C18H17ClN6O/c1-3-25-14(7-11-5-4-6-13(19)15(11)17(25)26)10(2)23-16-12(8-20)9-22-18(21)24-16/h4-7,9-10H,3H2,1-2H3,(H3,21,22,23,24)/t10-/m0/s1
InChIKeyCODNZGOLQUHKII-JTQLQIEISA-N
XLogP3.09
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.83
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 71276129) is 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is CCn1c([C@H](C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CODNZGOLQUHKII-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClN6O/c1-3-25-14(7-11-5-4-6-13(19)15(11)17(25)26)10(2)23-16-12(8-20)9-22-18(21)24-16/h4-7,9-10H,3H2,1-2H3,(H3,21,22,23,24)/t10-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 368.83 g/mol, XLogP of 3.09, 4 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-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).