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

C22H27F3N4O4 — CID 155832813

IUPAC3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)CCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-15(2)22-18-10-11-21-20(23-18)17-14-26-13-12-24(17)19(25)9-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,15,17H,8-9,12-14H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeyJPQCMIYFRVTPIO-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.46
Rot. Bonds6

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

3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155832813) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155832813
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ccnc(C2COCCN2C(=O)CCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2.C2HF3O2/c1-15(2)22-18-10-11-21-20(23-18)17-14-26-13-12-24(17)19(25)9-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,15,17H,8-9,12-14H2,1-2H3,(H,21,22,23);(H,6,7)
InChIKeyJPQCMIYFRVTPIO-UHFFFAOYSA-N
XLogP3.46
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 20626917
6-(2-Fluorobenzyl)-8-methyl-2-(tetrahydro-2h-pyran-4-ylamino)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 23434654
6-(3,5-Difluorophenyl)-8-(2-methoxyethyl)-2-piperazin-1-ylpteridin-7-one
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2-(Ethylamino)-8-(2-methoxyethyl)-6-(2-phenylethyl)pteridin-7-one
CID 3233598
8-(2-Methoxyethyl)-2-morpholin-4-yl-6-(2-phenylethyl)pteridin-7-one
CID 3235036
2-(Ethylamino)-8-(2-methoxyethyl)-6-phenylpteridin-7-one
CID 3235153
6-(3,5-Difluorophenyl)-2-(ethylamino)-8-(2-methoxyethyl)pteridin-7-one
CID 3235466
4-(4-fluorophenyl)-5-[2-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-2-methyl-1-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 44402356
4-(4-fluorophenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-methyl-2-piperidin-4-ylpyrazol-3-one;2,2,2-trifluoroacetic acid
CID 44402613
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527714
(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527774
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536367

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155832813) is 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is CC(C)Nc1ccnc(C2COCCN2C(=O)CCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JPQCMIYFRVTPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C2HF3O2/c1-15(2)22-18-10-11-21-20(23-18)17-14-26-13-12-24(17)19(25)9-8-16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-7,10-11,15,17H,8-9,12-14H2,1-2H3,(H,21,22,23);(H,6,7).
What are the key properties of 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-[4-(propan-2-ylamino)pyrimidin-2-yl]morpholin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).