1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone

C21H22F3N5O2 — CID 24965667

About 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone

1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone (PubChem CID 24965667) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
• PubChem CID: 24965667
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc12
• InChI: InChI=1S/C21H22F3N5O2/c1-31-10-18(30)29-16-6-7-17(29)14-8-12(4-5-13(14)16)27-20-25-9-15(21(22,23)24)19(28-20)26-11-2-3-11/h4-5,8-9,11,16-17H,2-3,6-7,10H2,1H3,(H2,25,26,27,28)/t16-,17+/m1/s1
• InChIKey: QKQKWVSJGSZEDL-SJORKVTESA-N
• XLogP: 4.18
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone?

The IUPAC name of 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone (CID 24965667) is 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone is COCC(=O)N1[C@@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc12.

What is the InChIKey of 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone?

The InChIKey is QKQKWVSJGSZEDL-SJORKVTESA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-31-10-18(30)29-16-6-7-17(29)14-8-12(4-5-13(14)16)27-20-25-9-15(21(22,23)24)19(28-20)26-11-2-3-11/h4-5,8-9,11,16-17H,2-3,6-7,10H2,1H3,(H2,25,26,27,28)/t16-,17+/m1/s1.

What are the key properties of 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone?

1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone has a molecular weight of 433.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone is sourced from PubChem (CID 24965667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).