4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H29F3N6O — CID 166631950

About 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 166631950) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 166631950
• Molecular Formula: C24H29F3N6O
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.24
• IUPAC Name: 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C24H29F3N6O/c1-15-13-17(33-9-11-34-12-10-33)7-8-19(15)30-23-31-21-20(18(14-28-21)24(25,26)27)22(32-23)29-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,28,29,30,31,32)
• InChIKey: YSDGZZDPLBXSAJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 78.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 166631950) is 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is YSDGZZDPLBXSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-15-13-17(33-9-11-34-12-10-33)7-8-19(15)30-23-31-21-20(18(14-28-21)24(25,26)27)22(32-23)29-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,28,29,30,31,32).

What are the key properties of 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 474.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).