2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C28H23N7O3S — CID 71276105

IUPAC2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyIJQPQUUCZGFKTG-KRWDZBQOSA-N
MW537.61 g/mol
LogP3.87
Rot. Bonds6

About 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276105) has the molecular formula C28H23N7O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276105
Molecular FormulaC28H23N7O3S
Molecular Weight537.61 g/mol
Exact Mass537.16
IUPAC Name2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyIJQPQUUCZGFKTG-KRWDZBQOSA-N
XLogP3.87
TPSA156.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276105) is 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cncc(S(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IJQPQUUCZGFKTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23N7O3S/c1-17(33-26-20(13-29)15-32-28(30)34-26)24-12-18-7-6-10-23(19-11-22(16-31-14-19)39(2,37)38)25(18)27(36)35(24)21-8-4-3-5-9-21/h3-12,14-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 537.61 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-(5-methylsulfonyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).