(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one

C25H23F3N6O2 — CID 144850971

IUPAC(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3nc(C(F)(F)F)n(C)c3C1)c(-c1ccccc1)n2C
InChIInChI=1S/C25H23F3N6O2/c1-32-18-13-34(12-11-17(18)31-24(32)25(26,27)28)19(35)10-9-16-20-22(29-14-30-23(20)36-3)33(2)21(16)15-7-5-4-6-8-15/h4-10,14H,11-13H2,1-3H3/b10-9+
InChIKeyGGDOIBQTSOBRIP-MDZDMXLPSA-N
MW496.49 g/mol
LogP3.99
Rot. Bonds4

About (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one

(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 144850971) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID144850971
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3nc(C(F)(F)F)n(C)c3C1)c(-c1ccccc1)n2C
InChIInChI=1S/C25H23F3N6O2/c1-32-18-13-34(12-11-17(18)31-24(32)25(26,27)28)19(35)10-9-16-20-22(29-14-30-23(20)36-3)33(2)21(16)15-7-5-4-6-8-15/h4-10,14H,11-13H2,1-3H3/b10-9+
InChIKeyGGDOIBQTSOBRIP-MDZDMXLPSA-N
XLogP3.99
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one (CID 144850971) is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3nc(C(F)(F)F)n(C)c3C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is GGDOIBQTSOBRIP-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-32-18-13-34(12-11-17(18)31-24(32)25(26,27)28)19(35)10-9-16-20-22(29-14-30-23(20)36-3)33(2)21(16)15-7-5-4-6-8-15/h4-10,14H,11-13H2,1-3H3/b10-9+.
What are the key properties of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one?
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 496.49 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 144850971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).