(E)-1-[2-(3-fluorophenyl)-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

C31H24F4N6O2 — CID 118120236

IUPAC(E)-1-[2-(3-fluorophenyl)-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
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4cccc(F)c4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H24F4N6O2/c1-40-26(18-7-4-3-5-8-18)22(25-29(40)36-17-37-30(25)43-2)11-12-24(42)41-14-13-21-23(16-41)38-28(39-27(21)31(33,34)35)19-9-6-10-20(32)15-19/h3-12,15,17H,13-14,16H2,1-2H3/b12-11+
InChIKeyJYOJPLBWORFNCT-VAWYXSNFSA-N
MW588.57 g/mol
LogP5.86
Rot. Bonds5

About (E)-1-[2-(3-fluorophenyl)-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

(E)-1-[2-(3-fluorophenyl)-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 (PubChem CID 118120236) has the molecular formula C31H24F4N6O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is (E)-1-[2-(3-fluorophenyl)-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.

Molecular Properties

Compound Name(E)-1-[2-(3-fluorophenyl)-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
PubChem CID118120236
Molecular FormulaC31H24F4N6O2
Molecular Weight588.57 g/mol
Exact Mass588.19
IUPAC Name(E)-1-[2-(3-fluorophenyl)-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
SMILESCOc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4cccc(F)c4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C
InChIInChI=1S/C31H24F4N6O2/c1-40-26(18-7-4-3-5-8-18)22(25-29(40)36-17-37-30(25)43-2)11-12-24(42)41-14-13-21-23(16-41)38-28(39-27(21)31(33,34)35)19-9-6-10-20(32)15-19/h3-12,15,17H,13-14,16H2,1-2H3/b12-11+
InChIKeyJYOJPLBWORFNCT-VAWYXSNFSA-N
XLogP5.86
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[2-(3-fluorophenyl)-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 with MolForge

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Related Compounds

N-[(8R)-4-amino-5-[4-(4-fluorophenoxy)phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 134551004
N-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 139507339
N-[3-[4-methoxy-6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162643202
US11780845, Example 514
CID 155309234
US11780845, Example 110
CID 155309638
US11780845, Example 447
CID 155309846
US11780845, Example 507
CID 155309974
(E)-N-[(8R)-4-amino-5-(4-phenoxyphenyl)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]-4-(dimethylamino)but-2-enamide
CID 134551077
US11780845, Example 680
CID 155306800
US11780845, Example 20
CID 155309127
US11780845, Example 1004
CID 155309389
US11780845, Example 696
CID 155309587

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(3-fluorophenyl)-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?
The IUPAC name of (E)-1-[2-(3-fluorophenyl)-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 118120236) is (E)-1-[2-(3-fluorophenyl)-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.
What is the SMILES notation for (E)-1-[2-(3-fluorophenyl)-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?
The canonical SMILES for (E)-1-[2-(3-fluorophenyl)-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 is COc1ncnc2c1c(/C=C/C(=O)N1CCc3c(nc(-c4cccc(F)c4)nc3C(F)(F)F)C1)c(-c1ccccc1)n2C.
What is the InChIKey of (E)-1-[2-(3-fluorophenyl)-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?
The InChIKey is JYOJPLBWORFNCT-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H24F4N6O2/c1-40-26(18-7-4-3-5-8-18)22(25-29(40)36-17-37-30(25)43-2)11-12-24(42)41-14-13-21-23(16-41)38-28(39-27(21)31(33,34)35)19-9-6-10-20(32)15-19/h3-12,15,17H,13-14,16H2,1-2H3/b12-11+.
What are the key properties of (E)-1-[2-(3-fluorophenyl)-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?
(E)-1-[2-(3-fluorophenyl)-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 has a molecular weight of 588.57 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-fluorophenyl)-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 is sourced from PubChem (CID 118120236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).