1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide

C20H23FN6O2 — CID 169415388

IUPAC1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide
SMILESNc1nc(N2CC(Cc3ccccc3)(C(=O)NC3CCCNC3=O)C2)ncc1F
InChIInChI=1S/C20H23FN6O2/c21-14-10-24-19(26-16(14)22)27-11-20(12-27,9-13-5-2-1-3-6-13)18(29)25-15-7-4-8-23-17(15)28/h1-3,5-6,10,15H,4,7-9,11-12H2,(H,23,28)(H,25,29)(H2,22,24,26)
InChIKeyINNNLKFYNSKWGB-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.64
Rot. Bonds5

About 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide

1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide (PubChem CID 169415388) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide
PubChem CID169415388
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide
SMILESNc1nc(N2CC(Cc3ccccc3)(C(=O)NC3CCCNC3=O)C2)ncc1F
InChIInChI=1S/C20H23FN6O2/c21-14-10-24-19(26-16(14)22)27-11-20(12-27,9-13-5-2-1-3-6-13)18(29)25-15-7-4-8-23-17(15)28/h1-3,5-6,10,15H,4,7-9,11-12H2,(H,23,28)(H,25,29)(H2,22,24,26)
InChIKeyINNNLKFYNSKWGB-UHFFFAOYSA-N
XLogP0.64
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide (CID 169415388) is 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide is Nc1nc(N2CC(Cc3ccccc3)(C(=O)NC3CCCNC3=O)C2)ncc1F.
What is the InChIKey of 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide?
The InChIKey is INNNLKFYNSKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c21-14-10-24-19(26-16(14)22)27-11-20(12-27,9-13-5-2-1-3-6-13)18(29)25-15-7-4-8-23-17(15)28/h1-3,5-6,10,15H,4,7-9,11-12H2,(H,23,28)(H,25,29)(H2,22,24,26).
What are the key properties of 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide?
1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-fluoropyrimidin-2-yl)-3-benzyl-N-(2-oxopiperidin-3-yl)azetidine-3-carboxamide is sourced from PubChem (CID 169415388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).