1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one

C23H19F3N6O — CID 145275615

IUPAC1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one
SMILESCCN1C(=O)N(c2ccc(-c3c[nH]c4ncnc(N)c34)c(F)c2)CC1c1ccc(F)cc1F
InChIInChI=1S/C23H19F3N6O/c1-2-31-19(15-5-3-12(24)7-17(15)25)10-32(23(31)33)13-4-6-14(18(26)8-13)16-9-28-22-20(16)21(27)29-11-30-22/h3-9,11,19H,2,10H2,1H3,(H3,27,28,29,30)
InChIKeyBOOMHBNFKHRKCO-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.63
Rot. Bonds4

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

1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one (PubChem CID 145275615) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one
PubChem CID145275615
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one
SMILESCCN1C(=O)N(c2ccc(-c3c[nH]c4ncnc(N)c34)c(F)c2)CC1c1ccc(F)cc1F
InChIInChI=1S/C23H19F3N6O/c1-2-31-19(15-5-3-12(24)7-17(15)25)10-32(23(31)33)13-4-6-14(18(26)8-13)16-9-28-22-20(16)21(27)29-11-30-22/h3-9,11,19H,2,10H2,1H3,(H3,27,28,29,30)
InChIKeyBOOMHBNFKHRKCO-UHFFFAOYSA-N
XLogP4.63
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one?
The IUPAC name of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one (CID 145275615) is 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one.
What is the SMILES notation for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one?
The canonical SMILES for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one is CCN1C(=O)N(c2ccc(-c3c[nH]c4ncnc(N)c34)c(F)c2)CC1c1ccc(F)cc1F.
What is the InChIKey of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one?
The InChIKey is BOOMHBNFKHRKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-2-31-19(15-5-3-12(24)7-17(15)25)10-32(23(31)33)13-4-6-14(18(26)8-13)16-9-28-22-20(16)21(27)29-11-30-22/h3-9,11,19H,2,10H2,1H3,(H3,27,28,29,30).
What are the key properties of 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one?
1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one has a molecular weight of 452.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-ethylimidazolidin-2-one is sourced from PubChem (CID 145275615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).