3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one

C27H23F2N7O2 — CID 71291817

IUPAC3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1N)c1cc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23F2N7O2/c1-15(34-24-21(30)14-33-27(31)35-24)22-11-16-6-5-9-20(17-10-19(13-32-12-17)38-26(28)29)23(16)25(37)36(22)18-7-3-2-4-8-18/h2-15,26H,30H2,1H3,(H3,31,33,34,35)/t15-/m0/s1
InChIKeyGPCPOVYKZJUZLZ-HNNXBMFYSA-N
MW515.52 g/mol
LogP4.78
Rot. Bonds7

About 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one (PubChem CID 71291817) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
PubChem CID71291817
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1N)c1cc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23F2N7O2/c1-15(34-24-21(30)14-33-27(31)35-24)22-11-16-6-5-9-20(17-10-19(13-32-12-17)38-26(28)29)23(16)25(37)36(22)18-7-3-2-4-8-18/h2-15,26H,30H2,1H3,(H3,31,33,34,35)/t15-/m0/s1
InChIKeyGPCPOVYKZJUZLZ-HNNXBMFYSA-N
XLogP4.78
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one (CID 71291817) is 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1N)c1cc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one?
The InChIKey is GPCPOVYKZJUZLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-15(34-24-21(30)14-33-27(31)35-24)22-11-16-6-5-9-20(17-10-19(13-32-12-17)38-26(28)29)23(16)25(37)36(22)18-7-3-2-4-8-18/h2-15,26H,30H2,1H3,(H3,31,33,34,35)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one has a molecular weight of 515.52 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-[5-(difluoromethoxy)-3-pyridinyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71291817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).