1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one

C23H19F3N6O — CID 126696728

IUPAC1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(-c3cn(C)c4ncnc(N)c34)c(F)c2)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C23H19F3N6O/c1-30-9-17(20-21(27)28-11-29-22(20)30)16-4-3-15(8-18(16)26)32-10-19(31(2)23(32)33)12-5-13(24)7-14(25)6-12/h3-9,11,19H,10H2,1-2H3,(H2,27,28,29)
InChIKeyKSXNFENNUZSVMU-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.25
Rot. Bonds3

About 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one (PubChem CID 126696728) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
PubChem CID126696728
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
SMILESCN1C(=O)N(c2ccc(-c3cn(C)c4ncnc(N)c34)c(F)c2)CC1c1cc(F)cc(F)c1
InChIInChI=1S/C23H19F3N6O/c1-30-9-17(20-21(27)28-11-29-22(20)30)16-4-3-15(8-18(16)26)32-10-19(31(2)23(32)33)12-5-13(24)7-14(25)6-12/h3-9,11,19H,10H2,1-2H3,(H2,27,28,29)
InChIKeyKSXNFENNUZSVMU-UHFFFAOYSA-N
XLogP4.25
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one (CID 126696728) is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one is CN1C(=O)N(c2ccc(-c3cn(C)c4ncnc(N)c34)c(F)c2)CC1c1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The InChIKey is KSXNFENNUZSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-30-9-17(20-21(27)28-11-29-22(20)30)16-4-3-15(8-18(16)26)32-10-19(31(2)23(32)33)12-5-13(24)7-14(25)6-12/h3-9,11,19H,10H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one has a molecular weight of 452.44 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one is sourced from PubChem (CID 126696728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).