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

C16H13ClN6O — CID 71291809

IUPAC2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C16H13ClN6O/c1-8(21-14-10(6-18)7-20-16(19)23-14)12-5-9-3-2-4-11(17)13(9)15(24)22-12/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1
InChIKeyQYKGNHBECWGLQB-QMMMGPOBSA-N
MW340.77 g/mol
LogP2.60
Rot. Bonds3

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

2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71291809) has the molecular formula C16H13ClN6O and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71291809
Molecular FormulaC16H13ClN6O
Molecular Weight340.77 g/mol
Exact Mass340.08
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C16H13ClN6O/c1-8(21-14-10(6-18)7-20-16(19)23-14)12-5-9-3-2-4-11(17)13(9)15(24)22-12/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1
InChIKeyQYKGNHBECWGLQB-QMMMGPOBSA-N
XLogP2.60
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 71291809) is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QYKGNHBECWGLQB-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13ClN6O/c1-8(21-14-10(6-18)7-20-16(19)23-14)12-5-9-3-2-4-11(17)13(9)15(24)22-12/h2-5,7-8H,1H3,(H,22,24)(H3,19,20,21,23)/t8-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 340.77 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71291809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).