6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine

C20H20F3N7O3S — CID 59507576

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C20H20F3N7O3S/c1-34(31,32)12-2-3-25-17(8-12)28-18-10-15(27-19(29-18)30-4-6-33-7-5-30)13-11-26-16(24)9-14(13)20(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,26)(H,25,27,28,29)
InChIKeyARGBVOHAKJPSJJ-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.52
Rot. Bonds5

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59507576) has the molecular formula C20H20F3N7O3S and a molecular weight of 495.49 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59507576
Molecular FormulaC20H20F3N7O3S
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C20H20F3N7O3S/c1-34(31,32)12-2-3-25-17(8-12)28-18-10-15(27-19(29-18)30-4-6-33-7-5-30)13-11-26-16(24)9-14(13)20(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,26)(H,25,27,28,29)
InChIKeyARGBVOHAKJPSJJ-UHFFFAOYSA-N
XLogP2.52
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.52
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-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine (CID 59507576) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine is CS(=O)(=O)c1ccnc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is ARGBVOHAKJPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O3S/c1-34(31,32)12-2-3-25-17(8-12)28-18-10-15(27-19(29-18)30-4-6-33-7-5-30)13-11-26-16(24)9-14(13)20(21,22)23/h2-3,8-11H,4-7H2,1H3,(H2,24,26)(H,25,27,28,29).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 495.49 g/mol, XLogP of 2.52, 5 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-(4-methylsulfonyl-2-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59507576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).