(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

C25H19F6N7O2 — CID 118120260

IUPAC(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1cccnc1)n2C
InChIInChI=1S/C25H19F6N7O2/c1-37-19(13-4-3-8-32-10-13)15(18-21(37)33-12-34-22(18)40-2)5-6-17(39)38-9-7-14-16(11-38)35-23(25(29,30)31)36-20(14)24(26,27)28/h3-6,8,10,12H,7,9,11H2,1-2H3/b6-5+
InChIKeyBLHJVGFVXCBJTP-AATRIKPKSA-N
MW563.46 g/mol
LogP4.46
Rot. Bonds4

About (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one

(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (PubChem CID 118120260) has the molecular formula C25H19F6N7O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
PubChem CID118120260
Molecular FormulaC25H19F6N7O2
Molecular Weight563.46 g/mol
Exact Mass563.15
IUPAC Name(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1cccnc1)n2C
InChIInChI=1S/C25H19F6N7O2/c1-37-19(13-4-3-8-32-10-13)15(18-21(37)33-12-34-22(18)40-2)5-6-17(39)38-9-7-14-16(11-38)35-23(25(29,30)31)36-20(14)24(26,27)28/h3-6,8,10,12H,7,9,11H2,1-2H3/b6-5+
InChIKeyBLHJVGFVXCBJTP-AATRIKPKSA-N
XLogP4.46
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one with MolForge

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Related Compounds

(2S)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585467
4-{6-[(1-{[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]carbonyl}piperidin-4-yl)methoxy]-5-(trifluoromethyl)pyridin-3-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117899577
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-13-methoxy-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11419244
1-Ethyl-3-[7-(6-methoxy-3-pyridinyl)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]urea
CID 44555360
7-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
CID 70695786
9-(Difluoromethyl)-3-[2-[(3-pyrimidin-5-yl-2-pyridinyl)oxy]ethyl]pyrido[2,3-b]indole
CID 86302603
(2R)-2-[6-(difluoromethoxy)-3-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585472
7-Methyl-4-[6-[[1-(piperidine-4-carbonyl)piperidin-4-yl]methoxy]-5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117899561
2-[4-[2-[[5-(2-cyano-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 117914046
7-Methyl-4-[6-[[1-[1-(oxan-4-yl)piperidine-4-carbonyl]piperidin-4-yl]methoxy]-5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914076
7-(2-Morpholin-4-yl-2-oxoethyl)-4-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)pyridin-3-yl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914079
4-[6-[2-(1-Ethylpiperidin-4-yl)ethoxy]-5-(trifluoromethyl)pyridin-3-yl]-7-(2-morpholin-4-yl-2-oxoethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 117914126

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one (CID 118120260) is (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(C(F)(F)F)nc3C(F)(F)F)C1)c(-c1cccnc1)n2C.
What is the InChIKey of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is BLHJVGFVXCBJTP-AATRIKPKSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-37-19(13-4-3-8-32-10-13)15(18-21(37)33-12-34-22(18)40-2)5-6-17(39)38-9-7-14-16(11-38)35-23(25(29,30)31)36-20(14)24(26,27)28/h3-6,8,10,12H,7,9,11H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one?
(E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 563.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-pyridin-3-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 118120260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).