4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one

C27H28F2N6O3 — CID 25195614

IUPAC4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one
SMILESO=C(c1cccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)c1)N1CCN(C2CCNCC2)C(=O)C1
InChIInChI=1S/C27H28F2N6O3/c28-26(29)38-23-6-4-18(5-7-23)20-15-31-27(32-16-20)33-21-3-1-2-19(14-21)25(37)34-12-13-35(24(36)17-34)22-8-10-30-11-9-22/h1-7,14-16,22,26,30H,8-13,17H2,(H,31,32,33)
InChIKeyRSVNILIGFIKITO-UHFFFAOYSA-N
MW522.56 g/mol
LogP3.53
Rot. Bonds7

About 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one

4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one (PubChem CID 25195614) has the molecular formula C27H28F2N6O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one
PubChem CID25195614
Molecular FormulaC27H28F2N6O3
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one
SMILESO=C(c1cccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)c1)N1CCN(C2CCNCC2)C(=O)C1
InChIInChI=1S/C27H28F2N6O3/c28-26(29)38-23-6-4-18(5-7-23)20-15-31-27(32-16-20)33-21-3-1-2-19(14-21)25(37)34-12-13-35(24(36)17-34)22-8-10-30-11-9-22/h1-7,14-16,22,26,30H,8-13,17H2,(H,31,32,33)
InChIKeyRSVNILIGFIKITO-UHFFFAOYSA-N
XLogP3.53
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one?
The IUPAC name of 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one (CID 25195614) is 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one.
What is the SMILES notation for 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one?
The canonical SMILES for 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one is O=C(c1cccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)c1)N1CCN(C2CCNCC2)C(=O)C1.
What is the InChIKey of 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one?
The InChIKey is RSVNILIGFIKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3/c28-26(29)38-23-6-4-18(5-7-23)20-15-31-27(32-16-20)33-21-3-1-2-19(14-21)25(37)34-12-13-35(24(36)17-34)22-8-10-30-11-9-22/h1-7,14-16,22,26,30H,8-13,17H2,(H,31,32,33).
What are the key properties of 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one?
4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one has a molecular weight of 522.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-piperidin-4-ylpiperazin-2-one is sourced from PubChem (CID 25195614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).