1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

C20H23ClF2N6O — CID 67971659

IUPAC1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H23ClF2N6O/c21-12-7-13(22)9-14(8-12)27-16-4-2-6-29(20(16)30)15-3-1-5-28(10-15)19-17(23)18(24)25-11-26-19/h7-9,11,15-16,27H,1-6,10H2,(H2,24,25,26)
InChIKeyDXSHMJASROASSS-UHFFFAOYSA-N
MW436.89 g/mol
LogP3.06
Rot. Bonds4

About 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one

1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 67971659) has the molecular formula C20H23ClF2N6O and a molecular weight of 436.89 g/mol. Its IUPAC name is 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID67971659
Molecular FormulaC20H23ClF2N6O
Molecular Weight436.89 g/mol
Exact Mass436.16
IUPAC Name1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H23ClF2N6O/c21-12-7-13(22)9-14(8-12)27-16-4-2-6-29(20(16)30)15-3-1-5-28(10-15)19-17(23)18(24)25-11-26-19/h7-9,11,15-16,27H,1-6,10H2,(H2,24,25,26)
InChIKeyDXSHMJASROASSS-UHFFFAOYSA-N
XLogP3.06
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.89
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 67971659) is 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1ncnc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is DXSHMJASROASSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N6O/c21-12-7-13(22)9-14(8-12)27-16-4-2-6-29(20(16)30)15-3-1-5-28(10-15)19-17(23)18(24)25-11-26-19/h7-9,11,15-16,27H,1-6,10H2,(H2,24,25,26).
What are the key properties of 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 436.89 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 67971659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).