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

C21H25ClF2N6O — CID 67033646

IUPAC(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H25ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h8-10,12,16-17,28H,1-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1
InChIKeyXFLZIQPPYXPNIK-IAGOWNOFSA-N
MW450.92 g/mol
LogP3.45
Rot. Bonds4

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

(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one (PubChem CID 67033646) has the molecular formula C21H25ClF2N6O and a molecular weight of 450.92 g/mol. Its IUPAC name is (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one
PubChem CID67033646
Molecular FormulaC21H25ClF2N6O
Molecular Weight450.92 g/mol
Exact Mass450.17
IUPAC Name(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one
SMILESNc1ncnc(N2CCC[C@@H](N3CCCC[C@@H](Nc4cc(F)cc(Cl)c4)C3=O)C2)c1F
InChIInChI=1S/C21H25ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h8-10,12,16-17,28H,1-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1
InChIKeyXFLZIQPPYXPNIK-IAGOWNOFSA-N
XLogP3.45
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.92
LogP ≤ 53.45
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-chloro-5-fluoroanilino)azepan-2-one?
The IUPAC name of (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one (CID 67033646) is (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one.
What is the SMILES notation for (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one?
The canonical SMILES for (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one is Nc1ncnc(N2CCC[C@@H](N3CCCC[C@@H](Nc4cc(F)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-chloro-5-fluoroanilino)azepan-2-one?
The InChIKey is XFLZIQPPYXPNIK-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25ClF2N6O/c22-13-8-14(23)10-15(9-13)28-17-5-1-2-7-30(21(17)31)16-4-3-6-29(11-16)20-18(24)19(25)26-12-27-20/h8-10,12,16-17,28H,1-7,11H2,(H2,25,26,27)/t16-,17-/m1/s1.
What are the key properties of (3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one?
(3R)-1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-3-(3-chloro-5-fluoroanilino)azepan-2-one has a molecular weight of 450.92 g/mol, XLogP of 3.45, 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-chloro-5-fluoroanilino)azepan-2-one is sourced from PubChem (CID 67033646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).