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

C20H22Cl2F2N6O — CID 67035234

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)c(F)c(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22Cl2F2N6O/c21-13-7-11(8-14(22)16(13)23)28-15-4-2-6-30(20(15)31)12-3-1-5-29(9-12)19-17(24)18(25)26-10-27-19/h7-8,10,12,15,28H,1-6,9H2,(H2,25,26,27)/t12-,15?/m1/s1
InChIKeyOEWWGDSTZGDMIW-KEKZHRQWSA-N
MW471.34 g/mol
LogP3.72
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one (PubChem CID 67035234) has the molecular formula C20H22Cl2F2N6O and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one
PubChem CID67035234
Molecular FormulaC20H22Cl2F2N6O
Molecular Weight471.34 g/mol
Exact Mass470.12
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)c(F)c(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H22Cl2F2N6O/c21-13-7-11(8-14(22)16(13)23)28-15-4-2-6-30(20(15)31)12-3-1-5-29(9-12)19-17(24)18(25)26-10-27-19/h7-8,10,12,15,28H,1-6,9H2,(H2,25,26,27)/t12-,15?/m1/s1
InChIKeyOEWWGDSTZGDMIW-KEKZHRQWSA-N
XLogP3.72
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one (CID 67035234) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)c(F)c(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one?
The InChIKey is OEWWGDSTZGDMIW-KEKZHRQWSA-N. The full InChI is InChI=1S/C20H22Cl2F2N6O/c21-13-7-11(8-14(22)16(13)23)28-15-4-2-6-30(20(15)31)12-3-1-5-29(9-12)19-17(24)18(25)26-10-27-19/h7-8,10,12,15,28H,1-6,9H2,(H2,25,26,27)/t12-,15?/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one has a molecular weight of 471.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloro-4-fluoroanilino)piperidin-2-one is sourced from PubChem (CID 67035234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).