[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 155826368

IUPAC[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2cnccn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-3-4-19-15(21-14)13-10-24-8-7-22(13)16(23)12-9-17-5-6-18-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyDGPSYQWTIJBWPY-UHFFFAOYSA-N
MW442.40 g/mol
LogP1.93
Rot. Bonds4

About [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826368) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826368
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)c2cnccn2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-3-4-19-15(21-14)13-10-24-8-7-22(13)16(23)12-9-17-5-6-18-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,19,20,21);(H,6,7)
InChIKeyDGPSYQWTIJBWPY-UHFFFAOYSA-N
XLogP1.93
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-morpholinopyrimidin-4-yl)pyrazine-2-carboxamide
CID 71794856
N-[(3S,4S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
CID 164642551
7-But-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-yloxypurin-6-one;2,2,2-trifluoroacetic acid
CID 23070720
1-[5-Methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 175755582
N-{(3R*,4R*)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide
CID 70705766
5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 121935747
N-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
CID 153682452
8-methyl-N-propan-2-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828103
Pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155846054
(5-Methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155847058
[3-[4-(Cyclobutylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847074
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155847217

Frequently Asked Questions

What is the IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826368) is [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2C(=O)c2cnccn2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DGPSYQWTIJBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c1-11(2)20-14-3-4-19-15(21-14)13-10-24-8-7-22(13)16(23)12-9-17-5-6-18-12;3-2(4,5)1(6)7/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,19,20,21);(H,6,7).
What are the key properties of [3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of 1.93, 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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).