6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine

C25H29F3N8O3S — CID 59507465

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)c2)CC1
InChIInChI=1S/C25H29F3N8O3S/c1-34-5-7-36(8-6-34)40(37,38)18-4-2-3-17(13-18)31-23-15-21(32-24(33-23)35-9-11-39-12-10-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-4,13-16H,5-12H2,1H3,(H2,29,30)(H,31,32,33)
InChIKeyDGLOZEDOVWQLJP-UHFFFAOYSA-N
MW578.62 g/mol
LogP2.66
Rot. Bonds6

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59507465) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59507465
Molecular FormulaC25H29F3N8O3S
Molecular Weight578.62 g/mol
Exact Mass578.20
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCN1CCN(S(=O)(=O)c2cccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)c2)CC1
InChIInChI=1S/C25H29F3N8O3S/c1-34-5-7-36(8-6-34)40(37,38)18-4-2-3-17(13-18)31-23-15-21(32-24(33-23)35-9-11-39-12-10-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-4,13-16H,5-12H2,1H3,(H2,29,30)(H,31,32,33)
InChIKeyDGLOZEDOVWQLJP-UHFFFAOYSA-N
XLogP2.66
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 59507465) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine is CN1CCN(S(=O)(=O)c2cccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)c2)CC1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is DGLOZEDOVWQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S/c1-34-5-7-36(8-6-34)40(37,38)18-4-2-3-17(13-18)31-23-15-21(32-24(33-23)35-9-11-39-12-10-35)19-16-30-22(29)14-20(19)25(26,27)28/h2-4,13-16H,5-12H2,1H3,(H2,29,30)(H,31,32,33).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 578.62 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59507465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).