1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine

C28H27F4N7O — CID 25069485

IUPAC1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1cc(-c2ccc(Nc3cc(N(C)C)cc(C(F)(F)F)c3)cn2)nc(-c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C28H27F4N7O/c1-17-10-24(36-25(11-17)26-34-16-22(29)27(37-26)39-6-8-40-9-7-39)23-5-4-19(15-33-23)35-20-12-18(28(30,31)32)13-21(14-20)38(2)3/h4-5,10-16,35H,6-9H2,1-3H3
InChIKeyJGOUUBAVZIRNCU-UHFFFAOYSA-N
MW553.56 g/mol
LogP5.71
Rot. Bonds6

About 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine

1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 25069485) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID25069485
Molecular FormulaC28H27F4N7O
Molecular Weight553.56 g/mol
Exact Mass553.22
IUPAC Name1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCc1cc(-c2ccc(Nc3cc(N(C)C)cc(C(F)(F)F)c3)cn2)nc(-c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C28H27F4N7O/c1-17-10-24(36-25(11-17)26-34-16-22(29)27(37-26)39-6-8-40-9-7-39)23-5-4-19(15-33-23)35-20-12-18(28(30,31)32)13-21(14-20)38(2)3/h4-5,10-16,35H,6-9H2,1-3H3
InChIKeyJGOUUBAVZIRNCU-UHFFFAOYSA-N
XLogP5.71
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (CID 25069485) is 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is Cc1cc(-c2ccc(Nc3cc(N(C)C)cc(C(F)(F)F)c3)cn2)nc(-c2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is JGOUUBAVZIRNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c1-17-10-24(36-25(11-17)26-34-16-22(29)27(37-26)39-6-8-40-9-7-39)23-5-4-19(15-33-23)35-20-12-18(28(30,31)32)13-21(14-20)38(2)3/h4-5,10-16,35H,6-9H2,1-3H3.
What are the key properties of 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?
1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 553.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 25069485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).