1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane

C43H43BrF2N6O2 — CID 144918321

IUPAC1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane
SMILESCC.CC(C)n1cc(-c2ccc(N3CCC(c4ccccc4)C3=O)cc2F)c2c(N)ncnc21.O=C1C(c2ccccc2)CCN1c1ccc(Br)c(F)c1
InChIInChI=1S/C25H24FN5O.C16H13BrFNO.C2H6/c1-15(2)31-13-20(22-23(27)28-14-29-24(22)31)19-9-8-17(12-21(19)26)30-11-10-18(25(30)32)16-6-4-3-5-7-16;17-14-7-6-12(10-15(14)18)19-9-8-13(16(19)20)11-4-2-1-3-5-11;1-2/h3-9,12-15,18H,10-11H2,1-2H3,(H2,27,28,29);1-7,10,13H,8-9H2;1-2H3
InChIKeyVFHDJKCBRAMKOQ-UHFFFAOYSA-N
MW793.76 g/mol
LogP10.06
Rot. Bonds6

About 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane

1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane (PubChem CID 144918321) has the molecular formula C43H43BrF2N6O2 and a molecular weight of 793.76 g/mol. Its IUPAC name is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane.

Molecular Properties

Compound Name1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane
PubChem CID144918321
Molecular FormulaC43H43BrF2N6O2
Molecular Weight793.76 g/mol
Exact Mass792.26
IUPAC Name1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane
SMILESCC.CC(C)n1cc(-c2ccc(N3CCC(c4ccccc4)C3=O)cc2F)c2c(N)ncnc21.O=C1C(c2ccccc2)CCN1c1ccc(Br)c(F)c1
InChIInChI=1S/C25H24FN5O.C16H13BrFNO.C2H6/c1-15(2)31-13-20(22-23(27)28-14-29-24(22)31)19-9-8-17(12-21(19)26)30-11-10-18(25(30)32)16-6-4-3-5-7-16;17-14-7-6-12(10-15(14)18)19-9-8-13(16(19)20)11-4-2-1-3-5-11;1-2/h3-9,12-15,18H,10-11H2,1-2H3,(H2,27,28,29);1-7,10,13H,8-9H2;1-2H3
InChIKeyVFHDJKCBRAMKOQ-UHFFFAOYSA-N
XLogP10.06
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.76
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane with MolForge

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Related Compounds

Gsk-2606414
CID 53469448
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluorophenyl)ethan-1-one
CID 53467178
5-{1-[(2-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53467824
5-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53468254
Perk-IN-2
CID 66561090
GSK PERK Inhibitor
CID 66561167
5-{1-[(4-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 66561012
1-[5-(4-Amino-2,7-Dimethyl-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)-2,3-Dihydro-1h-Indol-1-Yl]-2-[3-Fluoro-5-(Trifluoromethyl)phenyl]ethanone
CID 137348195
US11780845, Example 1137
CID 155310930
US11780845, Example 1134
CID 168817791
Phenylpyrrolidinone derivative 4
CID 118373037
Phenylpyrrolidinone derivative 3
CID 118368356

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane?
The IUPAC name of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane (CID 144918321) is 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane.
What is the SMILES notation for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane?
The canonical SMILES for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane is CC.CC(C)n1cc(-c2ccc(N3CCC(c4ccccc4)C3=O)cc2F)c2c(N)ncnc21.O=C1C(c2ccccc2)CCN1c1ccc(Br)c(F)c1.
What is the InChIKey of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane?
The InChIKey is VFHDJKCBRAMKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O.C16H13BrFNO.C2H6/c1-15(2)31-13-20(22-23(27)28-14-29-24(22)31)19-9-8-17(12-21(19)26)30-11-10-18(25(30)32)16-6-4-3-5-7-16;17-14-7-6-12(10-15(14)18)19-9-8-13(16(19)20)11-4-2-1-3-5-11;1-2/h3-9,12-15,18H,10-11H2,1-2H3,(H2,27,28,29);1-7,10,13H,8-9H2;1-2H3.
What are the key properties of 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane?
1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane has a molecular weight of 793.76 g/mol, XLogP of 10.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-phenylpyrrolidin-2-one;1-(4-bromo-3-fluorophenyl)-3-phenylpyrrolidin-2-one;ethane is sourced from PubChem (CID 144918321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).