6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine

C19H19F3N8O3S — CID 59507816

IUPAC6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C19H19F3N8O3S/c1-34(31,32)15-3-2-11(9-24-15)26-14-8-13(27-18(28-14)30-4-6-33-7-5-30)12-10-25-17(23)29-16(12)19(20,21)22/h2-3,8-10H,4-7H2,1H3,(H2,23,25,29)(H,26,27,28)
InChIKeyXMVQLJYUMRSSRU-UHFFFAOYSA-N
MW496.48 g/mol
LogP1.91
Rot. Bonds5

About 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine

6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59507816) has the molecular formula C19H19F3N8O3S and a molecular weight of 496.48 g/mol. Its IUPAC name is 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59507816
Molecular FormulaC19H19F3N8O3S
Molecular Weight496.48 g/mol
Exact Mass496.13
IUPAC Name6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C19H19F3N8O3S/c1-34(31,32)15-3-2-11(9-24-15)26-14-8-13(27-18(28-14)30-4-6-33-7-5-30)12-10-25-17(23)29-16(12)19(20,21)22/h2-3,8-10H,4-7H2,1H3,(H2,23,25,29)(H,26,27,28)
InChIKeyXMVQLJYUMRSSRU-UHFFFAOYSA-N
XLogP1.91
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine (CID 59507816) is 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is XMVQLJYUMRSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O3S/c1-34(31,32)15-3-2-11(9-24-15)26-14-8-13(27-18(28-14)30-4-6-33-7-5-30)12-10-25-17(23)29-16(12)19(20,21)22/h2-3,8-10H,4-7H2,1H3,(H2,23,25,29)(H,26,27,28).
What are the key properties of 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine?
6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 496.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-N-(6-methylsulfonyl-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59507816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).