5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C21H17F3N8 — CID 123678458

About 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 123678458) has the molecular formula C21H17F3N8 and a molecular weight of 438.42 g/mol. Its IUPAC name is 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 123678458
• Molecular Formula: C21H17F3N8
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.15
• IUPAC Name: 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: [C-]#[N+]c1cnc(NC(C)c2ccc(NC)nc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C21H17F3N8/c1-11(12-4-5-17(26-3)27-7-12)31-20-30-10-16(25-2)18(32-20)15-9-29-19-14(15)6-13(8-28-19)21(22,23)24/h4-11H,1,3H3,(H,26,27)(H,28,29)(H,30,31,32)
• InChIKey: ILQJFQOPNOBPOI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 95.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 123678458) is 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is [C-]#[N+]c1cnc(NC(C)c2ccc(NC)nc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is ILQJFQOPNOBPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8/c1-11(12-4-5-17(26-3)27-7-12)31-20-30-10-16(25-2)18(32-20)15-9-29-19-14(15)6-13(8-28-19)21(22,23)24/h4-11H,1,3H3,(H,26,27)(H,28,29)(H,30,31,32).

What are the key properties of 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 438.42 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-N-[1-[6-(methylamino)-3-pyridinyl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 123678458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).