1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C18H22F2N8O3 — CID 162740496

IUPAC1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(C(=O)O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O3/c19-13(20)12-11(9-22-16(21)23-12)14-24-17(27-3-1-10(2-4-27)15(29)30)26-18(25-14)28-5-7-31-8-6-28/h9-10,13H,1-8H2,(H,29,30)(H2,21,22,23)
InChIKeyIDZIWZRNYDIEGH-UHFFFAOYSA-N
MW436.42 g/mol
LogP0.99
Rot. Bonds5

About 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 162740496) has the molecular formula C18H22F2N8O3 and a molecular weight of 436.42 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]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID162740496
Molecular FormulaC18H22F2N8O3
Molecular Weight436.42 g/mol
Exact Mass436.18
IUPAC Name1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(C(=O)O)CC3)n2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N8O3/c19-13(20)12-11(9-22-16(21)23-12)14-24-17(27-3-1-10(2-4-27)15(29)30)26-18(25-14)28-5-7-31-8-6-28/h9-10,13H,1-8H2,(H,29,30)(H2,21,22,23)
InChIKeyIDZIWZRNYDIEGH-UHFFFAOYSA-N
XLogP0.99
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
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]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 162740496) is 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
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]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCC(C(=O)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]piperidine-4-carboxylic acid?
The InChIKey is IDZIWZRNYDIEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N8O3/c19-13(20)12-11(9-22-16(21)23-12)14-24-17(27-3-1-10(2-4-27)15(29)30)26-18(25-14)28-5-7-31-8-6-28/h9-10,13H,1-8H2,(H,29,30)(H2,21,22,23).
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]piperidine-4-carboxylic acid?
1-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 436.42 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 162740496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).