4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C25H27F3N8O3 — CID 118351756

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 118351756) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• PubChem CID: 118351756
• Molecular Formula: C25H27F3N8O3
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(-c2cnc3c(ccn3C)c2)n1
• InChI: InChI=1S/C25H27F3N8O3/c1-33(2)8-9-34(3)19-12-21(39-5)18(11-20(19)36(37)38)31-24-30-14-17(25(26,27)28)22(32-24)16-10-15-6-7-35(4)23(15)29-13-16/h6-7,10-14H,8-9H2,1-5H3,(H,30,31,32)
• InChIKey: VSQVIOQFBNXZRY-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 118351756) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(F)(F)F)c(-c2cnc3c(ccn3C)c2)n1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The InChIKey is VSQVIOQFBNXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-33(2)8-9-34(3)19-12-21(39-5)18(11-20(19)36(37)38)31-24-30-14-17(25(26,27)28)22(32-24)16-10-15-6-7-35(4)23(15)29-13-16/h6-7,10-14H,8-9H2,1-5H3,(H,30,31,32).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 544.54 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118351756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).