1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C21H21F3N6O2 — CID 155310312

About 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155310312) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155310312
• Molecular Formula: C21H21F3N6O2
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3ccc(OCC(F)(F)F)nc3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C21H21F3N6O2/c1-3-15(31)30-7-6-13(9-30)18-16(17-19(25)27-11-28-20(17)29(18)2)12-4-5-14(26-8-12)32-10-21(22,23)24/h3-5,8,11,13H,1,6-7,9-10H2,2H3,(H2,25,27,28)
• InChIKey: QFZKPHDQXQYNFY-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155310312) is 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(OCC(F)(F)F)nc3)c3c(N)ncnc3n2C)C1.

What is the InChIKey of 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is QFZKPHDQXQYNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-3-15(31)30-7-6-13(9-30)18-16(17-19(25)27-11-28-20(17)29(18)2)12-4-5-14(26-8-12)32-10-21(22,23)24/h3-5,8,11,13H,1,6-7,9-10H2,2H3,(H2,25,27,28).

What are the key properties of 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 446.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-7-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155310312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).