[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone

C21H20ClF3N6O2 — CID 69097759

IUPAC[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H20ClF3N6O2/c1-11(28-18-13(21(23,24)25)10-27-20(26)30-18)15-9-12-3-2-4-14(22)16(12)17(29-15)19(32)31-5-7-33-8-6-31/h2-4,9-11H,5-8H2,1H3,(H3,26,27,28,30)/t11-/m0/s1
InChIKeyIEWNWKVCEGJKOJ-NSHDSACASA-N
MW480.88 g/mol
LogP3.92
Rot. Bonds4

About [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone

[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 69097759) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID69097759
Molecular FormulaC21H20ClF3N6O2
Molecular Weight480.88 g/mol
Exact Mass480.13
IUPAC Name[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone
SMILESC[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C21H20ClF3N6O2/c1-11(28-18-13(21(23,24)25)10-27-20(26)30-18)15-9-12-3-2-4-14(22)16(12)17(29-15)19(32)31-5-7-33-8-6-31/h2-4,9-11H,5-8H2,1H3,(H3,26,27,28,30)/t11-/m0/s1
InChIKeyIEWNWKVCEGJKOJ-NSHDSACASA-N
XLogP3.92
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone (CID 69097759) is [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone is C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is IEWNWKVCEGJKOJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-11(28-18-13(21(23,24)25)10-27-20(26)30-18)15-9-12-3-2-4-14(22)16(12)17(29-15)19(32)31-5-7-33-8-6-31/h2-4,9-11H,5-8H2,1H3,(H3,26,27,28,30)/t11-/m0/s1.
What are the key properties of [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone?
[3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 480.88 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloroisoquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69097759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).