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

C26H24F2N6O — CID 126696808

IUPAC1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
SMILESCc1cc(N2CC(c3cc(F)cc(F)c3)N(C)C2=O)ccc1-c1cn(C2CC2)c2ncnc(N)c12
InChIInChI=1S/C26H24F2N6O/c1-14-7-19(34-12-22(32(2)26(34)35)15-8-16(27)10-17(28)9-15)5-6-20(14)21-11-33(18-3-4-18)25-23(21)24(29)30-13-31-25/h5-11,13,18,22H,3-4,12H2,1-2H3,(H2,29,30,31)
InChIKeyAIZQEKPLQISECR-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.22
Rot. Bonds4

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

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one (PubChem CID 126696808) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
PubChem CID126696808
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one
SMILESCc1cc(N2CC(c3cc(F)cc(F)c3)N(C)C2=O)ccc1-c1cn(C2CC2)c2ncnc(N)c12
InChIInChI=1S/C26H24F2N6O/c1-14-7-19(34-12-22(32(2)26(34)35)15-8-16(27)10-17(28)9-15)5-6-20(14)21-11-33(18-3-4-18)25-23(21)24(29)30-13-31-25/h5-11,13,18,22H,3-4,12H2,1-2H3,(H2,29,30,31)
InChIKeyAIZQEKPLQISECR-UHFFFAOYSA-N
XLogP5.22
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.22
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-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one (CID 126696808) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one is Cc1cc(N2CC(c3cc(F)cc(F)c3)N(C)C2=O)ccc1-c1cn(C2CC2)c2ncnc(N)c12.
What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
The InChIKey is AIZQEKPLQISECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c1-14-7-19(34-12-22(32(2)26(34)35)15-8-16(27)10-17(28)9-15)5-6-20(14)21-11-33(18-3-4-18)25-23(21)24(29)30-13-31-25/h5-11,13,18,22H,3-4,12H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one?
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one has a molecular weight of 474.52 g/mol, XLogP of 5.22, 4 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-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-4-(3,5-difluorophenyl)-3-methylimidazolidin-2-one is sourced from PubChem (CID 126696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).