[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C17H20F3N5O4S — CID 155843330

IUPAC[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2cscn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-10(2)18-13-3-4-16-14(19-13)12-7-22-6-5-20(12)15(21)11-8-23-9-17-11;3-2(4,5)1(6)7/h3-4,8-10,12H,5-7H2,1-2H3,(H,16,18,19);(H,6,7)
InChIKeyJDDZJESUVYAHMH-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.60
Rot. Bonds4

About [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843330) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155843330
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2cscn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5O2S.C2HF3O2/c1-10(2)18-13-3-4-16-14(19-13)12-7-22-6-5-20(12)15(21)11-8-23-9-17-11;3-2(4,5)1(6)7/h3-4,8-10,12H,5-7H2,1-2H3,(H,16,18,19);(H,6,7)
InChIKeyJDDZJESUVYAHMH-UHFFFAOYSA-N
XLogP2.60
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155843330) is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2C(=O)c2cscn2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JDDZJESUVYAHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S.C2HF3O2/c1-10(2)18-13-3-4-16-14(19-13)12-7-22-6-5-20(12)15(21)11-8-23-9-17-11;3-2(4,5)1(6)7/h3-4,8-10,12H,5-7H2,1-2H3,(H,16,18,19);(H,6,7).
What are the key properties of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).