2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine

C₂₇H₃₄F₃N₉O — CID 169323027

About 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine (PubChem CID 169323027) has the molecular formula C₂₇H₃₄F₃N₉O and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine.

Molecular Properties

• Compound Name: 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
• PubChem CID: 169323027
• Molecular Formula: C₂₇H₃₄F₃N₉O
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.28
• IUPAC Name: 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
• SMILES: Cc1ccc2c(n1)C1(CCC1)CN2c1ccnc(Nc2cc(N)c(N(C)CCN(C)C)nc2OCC(F)(F)F)n1
• InChI: InChI=1S/C27H34F3N9O/c1-17-6-7-20-22(33-17)26(9-5-10-26)15-39(20)21-8-11-32-25(35-21)34-19-14-18(31)23(38(4)13-12-37(2)3)36-24(19)40-16-27(28,29)30/h6-8,11,14H,5,9-10,12-13,15-16,31H2,1-4H3,(H,32,34,35)
• InChIKey: BVDIPOMNDCSTEW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine (CID 169323027) is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine.

What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine is Cc1ccc2c(n1)C1(CCC1)CN2c1ccnc(Nc2cc(N)c(N(C)CCN(C)C)nc2OCC(F)(F)F)n1.

What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The InChIKey is BVDIPOMNDCSTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N9O/c1-17-6-7-20-22(33-17)26(9-5-10-26)15-39(20)21-8-11-32-25(35-21)34-19-14-18(31)23(38(4)13-12-37(2)3)36-24(19)40-16-27(28,29)30/h6-8,11,14H,5,9-10,12-13,15-16,31H2,1-4H3,(H,32,34,35).

What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine has a molecular weight of 557.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine is sourced from PubChem (CID 169323027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169323027 — identifiers, structure, computed properties (public domain)

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