(E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C27H24F3N7O2 — CID 118120321

About (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

(E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 118120321) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• PubChem CID: 118120321
• Molecular Formula: C27H24F3N7O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1c(-c2ccccc2)n(C2CC2)c2ncnc(OC3CC3)c12)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C27H24F3N7O2/c28-27(29,30)26-34-33-20-14-35(12-13-36(20)26)21(38)11-10-19-22-24(31-15-32-25(22)39-18-8-9-18)37(17-6-7-17)23(19)16-4-2-1-3-5-16/h1-5,10-11,15,17-18H,6-9,12-14H2/b11-10+
• InChIKey: FYLMYEVNVGXWPE-ZHACJKMWSA-N
• XLogP: 4.64
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 118120321) is (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is O=C(/C=C/c1c(-c2ccccc2)n(C2CC2)c2ncnc(OC3CC3)c12)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The InChIKey is FYLMYEVNVGXWPE-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c28-27(29,30)26-34-33-20-14-35(12-13-36(20)26)21(38)11-10-19-22-24(31-15-32-25(22)39-18-8-9-18)37(17-6-7-17)23(19)16-4-2-1-3-5-16/h1-5,10-11,15,17-18H,6-9,12-14H2/b11-10+.

What are the key properties of (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

(E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 535.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-cyclopropyl-4-cyclopropyloxy-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).