2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C22H19F2N7O — CID 155184073

IUPAC2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C22H19F2N7O/c1-13-9-25-21(27-19-5-6-26-29(19)2)28-20(13)15-8-16-12-30(22(32)31(16)11-15)10-14-3-4-17(23)18(24)7-14/h3-9,11H,10,12H2,1-2H3,(H,25,27,28)
InChIKeyPDBIEEUIFZLQEK-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.99
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 155184073) has the molecular formula C22H19F2N7O and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID155184073
Molecular FormulaC22H19F2N7O
Molecular Weight435.44 g/mol
Exact Mass435.16
IUPAC Name2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C22H19F2N7O/c1-13-9-25-21(27-19-5-6-26-29(19)2)28-20(13)15-8-16-12-30(22(32)31(16)11-15)10-14-3-4-17(23)18(24)7-14/h3-9,11H,10,12H2,1-2H3,(H,25,27,28)
InChIKeyPDBIEEUIFZLQEK-UHFFFAOYSA-N
XLogP3.99
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 155184073) is 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is PDBIEEUIFZLQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O/c1-13-9-25-21(27-19-5-6-26-29(19)2)28-20(13)15-8-16-12-30(22(32)31(16)11-15)10-14-3-4-17(23)18(24)7-14/h3-9,11H,10,12H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 435.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 155184073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).