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

C25H25F4N9O — CID 71066118

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

1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 71066118) has the molecular formula C25H25F4N9O and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
• PubChem CID: 71066118
• Molecular Formula: C25H25F4N9O
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
• SMILES: Cc1c(-c2ccc(Nc3cc(N(C)C)cc(C(F)(F)F)c3)cn2)nnn1-c1ncc(F)c(N2CCOCC2)n1
• InChI: InChI=1S/C25H25F4N9O/c1-15-22(34-35-38(15)24-31-14-20(26)23(33-24)37-6-8-39-9-7-37)21-5-4-17(13-30-21)32-18-10-16(25(27,28)29)11-19(12-18)36(2)3/h4-5,10-14,32H,6-9H2,1-3H3
• InChIKey: RLAKYPJXKZYQTR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 97.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The IUPAC name of 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine (CID 71066118) is 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is Cc1c(-c2ccc(Nc3cc(N(C)C)cc(C(F)(F)F)c3)cn2)nnn1-c1ncc(F)c(N2CCOCC2)n1.

What is the InChIKey of 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

The InChIKey is RLAKYPJXKZYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O/c1-15-22(34-35-38(15)24-31-14-20(26)23(33-24)37-6-8-39-9-7-37)21-5-4-17(13-30-21)32-18-10-16(25(27,28)29)11-19(12-18)36(2)3/h4-5,10-14,32H,6-9H2,1-3H3.

What are the key properties of 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine?

1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 543.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyltriazol-4-yl]-3-pyridinyl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 71066118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).