1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one

C17H20F2N8O2 — CID 162740486

IUPAC1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(=O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O2/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(26-3-1-10(28)2-4-26)25-17(24-14)27-5-7-29-8-6-27/h9,13H,1-8H2,(H2,20,21,22)
InChIKeyLFZKRTATNBWKFF-UHFFFAOYSA-N
MW406.40 g/mol
LogP0.85
Rot. Bonds4

About 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one

1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one (PubChem CID 162740486) has the molecular formula C17H20F2N8O2 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one
PubChem CID162740486
Molecular FormulaC17H20F2N8O2
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Name1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(=O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C17H20F2N8O2/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(26-3-1-10(28)2-4-26)25-17(24-14)27-5-7-29-8-6-27/h9,13H,1-8H2,(H2,20,21,22)
InChIKeyLFZKRTATNBWKFF-UHFFFAOYSA-N
XLogP0.85
TPSA123.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one?
The IUPAC name of 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one (CID 162740486) is 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one?
The canonical SMILES for 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(=O)CC3)n2)c(C(F)F)n1.
What is the InChIKey of 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one?
The InChIKey is LFZKRTATNBWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N8O2/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(26-3-1-10(28)2-4-26)25-17(24-14)27-5-7-29-8-6-27/h9,13H,1-8H2,(H2,20,21,22).
What are the key properties of 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one?
1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one has a molecular weight of 406.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-one is sourced from PubChem (CID 162740486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).