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

C31H25F3N6O2 — CID 118120353

IUPAC(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccccc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H25F3N6O2/c1-39-26(19-9-5-3-6-10-19)22(25-29(39)35-18-36-30(25)42-2)13-14-24(41)40-16-15-21-23(17-40)37-28(20-11-7-4-8-12-20)38-27(21)31(32,33)34/h3-14,18H,15-17H2,1-2H3/b14-13+
InChIKeyVBUADJPDXAMGTB-BUHFOSPRSA-N
MW570.58 g/mol
LogP5.72
Rot. Bonds5

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

(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 118120353) has the molecular formula C31H25F3N6O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
PubChem CID118120353
Molecular FormulaC31H25F3N6O2
Molecular Weight570.58 g/mol
Exact Mass570.20
IUPAC Name(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccccc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H25F3N6O2/c1-39-26(19-9-5-3-6-10-19)22(25-29(39)35-18-36-30(25)42-2)13-14-24(41)40-16-15-21-23(17-40)37-28(20-11-7-4-8-12-20)38-27(21)31(32,33)34/h3-14,18H,15-17H2,1-2H3/b14-13+
InChIKeyVBUADJPDXAMGTB-BUHFOSPRSA-N
XLogP5.72
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-1-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 144850974
(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
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]prop-2-en-1-one
CID 118120178
(E)-1-[2-(2-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(4-methoxy-7-methyl-6-phosphanylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118120266
(E)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118120188
methyl 4-[5-[(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]benzoate
CID 118120259
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one
CID 24906269
tert-butyl 2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969594
tert-butyl 2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969822
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
(E)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-phenylprop-2-en-1-one
CID 169413703

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (CID 118120353) is (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-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-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4ccccc4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The InChIKey is VBUADJPDXAMGTB-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H25F3N6O2/c1-39-26(19-9-5-3-6-10-19)22(25-29(39)35-18-36-30(25)42-2)13-14-24(41)40-16-15-21-23(17-40)37-28(20-11-7-4-8-12-20)38-27(21)31(32,33)34/h3-14,18H,15-17H2,1-2H3/b14-13+.
What are the key properties of (E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
(E)-3-(4-methoxy-7-methyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 570.58 g/mol, XLogP of 5.72, 5 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-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).