(E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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

C27H28F3N7O2 — CID 118120334

IUPAC(E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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
SMILESCC(C)Oc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccccc1)n2C(C)C
InChIInChI=1S/C27H28F3N7O2/c1-16(2)37-23(18-8-6-5-7-9-18)19(22-24(37)31-15-32-25(22)39-17(3)4)10-11-21(38)35-12-13-36-20(14-35)33-34-26(36)27(28,29)30/h5-11,15-17H,12-14H2,1-4H3/b11-10+
InChIKeyAFUIZCWRFAIRNN-ZHACJKMWSA-N
MW539.56 g/mol
LogP5.13
Rot. Bonds6

About (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 118120334) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 CID118120334
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name(E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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
SMILESCC(C)Oc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccccc1)n2C(C)C
InChIInChI=1S/C27H28F3N7O2/c1-16(2)37-23(18-8-6-5-7-9-18)19(22-24(37)31-15-32-25(22)39-17(3)4)10-11-21(38)35-12-13-36-20(14-35)33-34-26(36)27(28,29)30/h5-11,15-17H,12-14H2,1-4H3/b11-10+
InChIKeyAFUIZCWRFAIRNN-ZHACJKMWSA-N
XLogP5.13
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 118120334) is (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 CC(C)Oc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccccc1)n2C(C)C.
What is the InChIKey of (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 AFUIZCWRFAIRNN-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16(2)37-23(18-8-6-5-7-9-18)19(22-24(37)31-15-32-25(22)39-17(3)4)10-11-21(38)35-12-13-36-20(14-35)33-34-26(36)27(28,29)30/h5-11,15-17H,12-14H2,1-4H3/b11-10+.
What are the key properties of (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 539.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-phenyl-7-propan-2-yl-4-propan-2-yloxypyrrolo[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 118120334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).