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

C20H21Cl2FN6O2 — CID 67972039

IUPAC1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2=O)c1F
InChIInChI=1S/C20H21Cl2FN6O2/c21-11-7-12(22)9-13(8-11)27-14-3-1-5-28(19(14)30)15-4-2-6-29(20(15)31)18-16(23)17(24)25-10-26-18/h7-10,14-15,27H,1-6H2,(H2,24,25,26)/t14?,15-/m1/s1
InChIKeyILQKTXVZFXXSSQ-YSSOQSIOSA-N
MW467.33 g/mol
LogP3.10
Rot. Bonds4

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

1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one (PubChem CID 67972039) has the molecular formula C20H21Cl2FN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
PubChem CID67972039
Molecular FormulaC20H21Cl2FN6O2
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Name1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2=O)c1F
InChIInChI=1S/C20H21Cl2FN6O2/c21-11-7-12(22)9-13(8-11)27-14-3-1-5-28(19(14)30)15-4-2-6-29(20(15)31)18-16(23)17(24)25-10-26-18/h7-10,14-15,27H,1-6H2,(H2,24,25,26)/t14?,15-/m1/s1
InChIKeyILQKTXVZFXXSSQ-YSSOQSIOSA-N
XLogP3.10
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one?
The IUPAC name of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one (CID 67972039) is 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one.
What is the SMILES notation for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one?
The canonical SMILES for 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2=O)c1F.
What is the InChIKey of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one?
The InChIKey is ILQKTXVZFXXSSQ-YSSOQSIOSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O2/c21-11-7-12(22)9-13(8-11)27-14-3-1-5-28(19(14)30)15-4-2-6-29(20(15)31)18-16(23)17(24)25-10-26-18/h7-10,14-15,27H,1-6H2,(H2,24,25,26)/t14?,15-/m1/s1.
What are the key properties of 1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one?
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one has a molecular weight of 467.33 g/mol, XLogP of 3.10, 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)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one is sourced from PubChem (CID 67972039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).