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

C21H25Cl2FN6O — CID 163583379

IUPAC(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](CN3CCC[C@@H](Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H25Cl2FN6O/c22-14-7-15(23)9-16(8-14)28-17-4-2-6-30(21(17)31)11-13-3-1-5-29(10-13)20-18(24)19(25)26-12-27-20/h7-9,12-13,17,28H,1-6,10-11H2,(H2,25,26,27)/t13-,17-/m1/s1
InChIKeyGJLHCRGXAAADCG-CXAGYDPISA-N
MW467.38 g/mol
LogP3.82
Rot. Bonds5

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

(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one (PubChem CID 163583379) has the molecular formula C21H25Cl2FN6O and a molecular weight of 467.38 g/mol. Its IUPAC name is (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one
PubChem CID163583379
Molecular FormulaC21H25Cl2FN6O
Molecular Weight467.38 g/mol
Exact Mass466.15
IUPAC Name(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](CN3CCC[C@@H](Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H25Cl2FN6O/c22-14-7-15(23)9-16(8-14)28-17-4-2-6-30(21(17)31)11-13-3-1-5-29(10-13)20-18(24)19(25)26-12-27-20/h7-9,12-13,17,28H,1-6,10-11H2,(H2,25,26,27)/t13-,17-/m1/s1
InChIKeyGJLHCRGXAAADCG-CXAGYDPISA-N
XLogP3.82
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one?
The IUPAC name of (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one (CID 163583379) is (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one.
What is the SMILES notation for (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one?
The canonical SMILES for (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one is Nc1ncnc(N2CCC[C@@H](CN3CCC[C@@H](Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1F.
What is the InChIKey of (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one?
The InChIKey is GJLHCRGXAAADCG-CXAGYDPISA-N. The full InChI is InChI=1S/C21H25Cl2FN6O/c22-14-7-15(23)9-16(8-14)28-17-4-2-6-30(21(17)31)11-13-3-1-5-29(10-13)20-18(24)19(25)26-12-27-20/h7-9,12-13,17,28H,1-6,10-11H2,(H2,25,26,27)/t13-,17-/m1/s1.
What are the key properties of (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one?
(3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one has a molecular weight of 467.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]methyl]-3-(3,5-dichloroanilino)piperidin-2-one is sourced from PubChem (CID 163583379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).