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

C20H23Cl2FN6O — CID 67034850

IUPAC(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCC[C@@H](Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H23Cl2FN6O/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)/t15-,16-/m1/s1
InChIKeyAXEDYMRWAFSCDJ-HZPDHXFCSA-N
MW453.35 g/mol
LogP3.58
Rot. Bonds4

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

(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one (PubChem CID 67034850) has the molecular formula C20H23Cl2FN6O and a molecular weight of 453.35 g/mol. Its IUPAC name is (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
PubChem CID67034850
Molecular FormulaC20H23Cl2FN6O
Molecular Weight453.35 g/mol
Exact Mass452.13
IUPAC Name(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCC[C@@H](Nc4cc(Cl)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C20H23Cl2FN6O/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)/t15-,16-/m1/s1
InChIKeyAXEDYMRWAFSCDJ-HZPDHXFCSA-N
XLogP3.58
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.58
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]-3-(3,5-dichloroanilino)piperidin-2-one?
The IUPAC name of (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one (CID 67034850) is (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-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]-3-(3,5-dichloroanilino)piperidin-2-one?
The canonical SMILES for (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one is Nc1ncnc(N2CCC[C@@H](N3CCC[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]-3-(3,5-dichloroanilino)piperidin-2-one?
The InChIKey is AXEDYMRWAFSCDJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H23Cl2FN6O/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)/t15-,16-/m1/s1.
What are the key properties of (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one?
(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one has a molecular weight of 453.35 g/mol, XLogP of 3.58, 4 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]-3-(3,5-dichloroanilino)piperidin-2-one is sourced from PubChem (CID 67034850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).