1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine

C43H77F3N6O — CID 177204191

About 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine

1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine (PubChem CID 177204191) has the molecular formula C43H77F3N6O and a molecular weight of 751.12 g/mol. Its IUPAC name is 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
• PubChem CID: 177204191
• Molecular Formula: C43H77F3N6O
• Molecular Weight: 751.12 g/mol
• Exact Mass: 750.61
• IUPAC Name: 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine
• SMILES: CC.CC.CCCC(C)CCC.CCCN(C)CCC.Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCCCC3=O)n2)c(C2CC2)c1
• InChI: InChI=1S/C24H30F3N5O.C8H18.C7H17N.2C2H6/c1-16-7-10-20(18(14-16)17-8-9-17)30-23-29-15-19(24(25,26)27)22(31-23)28-11-5-13-32-12-4-2-3-6-21(32)33;2*1-4-6-8(3)7-5-2;2*1-2/h7,10,14-15,17H,2-6,8-9,11-13H2,1H3,(H2,28,29,30,31);8H,4-7H2,1-3H3;4-7H2,1-3H3;2*1-2H3
• InChIKey: MQMOLYRCXIWYIA-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.12
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?

The IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine (CID 177204191) is 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine.

What is the SMILES notation for 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?

The canonical SMILES for 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine is CC.CC.CCCC(C)CCC.CCCN(C)CCC.Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCCCC3=O)n2)c(C2CC2)c1.

What is the InChIKey of 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?

The InChIKey is MQMOLYRCXIWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O.C8H18.C7H17N.2C2H6/c1-16-7-10-20(18(14-16)17-8-9-17)30-23-29-15-19(24(25,26)27)22(31-23)28-11-5-13-32-12-4-2-3-6-21(32)33;2*1-4-6-8(3)7-5-2;2*1-2/h7,10,14-15,17H,2-6,8-9,11-13H2,1H3,(H2,28,29,30,31);8H,4-7H2,1-3H3;4-7H2,1-3H3;2*1-2H3.

What are the key properties of 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine?

1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine has a molecular weight of 751.12 g/mol, XLogP of 12.64, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(2-cyclopropyl-4-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one;ethane;4-methylheptane;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 177204191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).