3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C27H23ClN6O3S — CID 71274251

IUPAC3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1-c1ccc(S(C)(=O)=O)nc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-16(32-25-20(15-31-27(29)33-25)18-11-12-23(30-14-18)38(2,36)37)22-13-17-7-6-10-21(28)24(17)26(35)34(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H3,29,31,32,33)/t16-/m0/s1
InChIKeySNOUSAUHHSNUJS-INIZCTEOSA-N
MW547.04 g/mol
LogP4.65
Rot. Bonds6

About 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 71274251) has the molecular formula C27H23ClN6O3S and a molecular weight of 547.04 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID71274251
Molecular FormulaC27H23ClN6O3S
Molecular Weight547.04 g/mol
Exact Mass546.12
IUPAC Name3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1-c1ccc(S(C)(=O)=O)nc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23ClN6O3S/c1-16(32-25-20(15-31-27(29)33-25)18-11-12-23(30-14-18)38(2,36)37)22-13-17-7-6-10-21(28)24(17)26(35)34(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H3,29,31,32,33)/t16-/m0/s1
InChIKeySNOUSAUHHSNUJS-INIZCTEOSA-N
XLogP4.65
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.04
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 71274251) is 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1-c1ccc(S(C)(=O)=O)nc1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is SNOUSAUHHSNUJS-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23ClN6O3S/c1-16(32-25-20(15-31-27(29)33-25)18-11-12-23(30-14-18)38(2,36)37)22-13-17-7-6-10-21(28)24(17)26(35)34(22)19-8-4-3-5-9-19/h3-16H,1-2H3,(H3,29,31,32,33)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 547.04 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[2-amino-5-(6-methylsulfonyl-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71274251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).