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

C20H24ClFN6O — CID 77392050

IUPAC1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1cc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)ncn1
InChIInChI=1S/C20H24ClFN6O/c21-13-7-14(22)9-15(8-13)26-17-4-2-6-28(20(17)29)16-3-1-5-27(11-16)19-10-18(23)24-12-25-19/h7-10,12,16-17,26H,1-6,11H2,(H2,23,24,25)
InChIKeyYUMPAHNMDIEPPV-UHFFFAOYSA-N
MW418.90 g/mol
LogP2.92
Rot. Bonds4

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

1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (PubChem CID 77392050) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
PubChem CID77392050
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one
SMILESNc1cc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)ncn1
InChIInChI=1S/C20H24ClFN6O/c21-13-7-14(22)9-15(8-13)26-17-4-2-6-28(20(17)29)16-3-1-5-27(11-16)19-10-18(23)24-12-25-19/h7-10,12,16-17,26H,1-6,11H2,(H2,23,24,25)
InChIKeyYUMPAHNMDIEPPV-UHFFFAOYSA-N
XLogP2.92
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one (CID 77392050) is 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is Nc1cc(N2CCCC(N3CCCC(Nc4cc(F)cc(Cl)c4)C3=O)C2)ncn1.
What is the InChIKey of 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
The InChIKey is YUMPAHNMDIEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c21-13-7-14(22)9-15(8-13)26-17-4-2-6-28(20(17)29)16-3-1-5-27(11-16)19-10-18(23)24-12-25-19/h7-10,12,16-17,26H,1-6,11H2,(H2,23,24,25).
What are the key properties of 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one?
1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one has a molecular weight of 418.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 77392050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).