3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C21H17ClFN5O — CID 58009021

IUPAC3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClFN5O/c1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14/h2-12H,1H3,(H3,24,25,26,27)/t12-/m0/s1
InChIKeyYJFHUIRLRVKOPO-LBPRGKRZSA-N
MW409.85 g/mol
LogP4.33
Rot. Bonds4

About 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 58009021) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID58009021
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17ClFN5O/c1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14/h2-12H,1H3,(H3,24,25,26,27)/t12-/m0/s1
InChIKeyYJFHUIRLRVKOPO-LBPRGKRZSA-N
XLogP4.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 58009021) is 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is YJFHUIRLRVKOPO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14/h2-12H,1H3,(H3,24,25,26,27)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 409.85 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58009021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).