[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C42H42F4N12O5 — CID 157294368

About [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 157294368) has the molecular formula C42H42F4N12O5 and a molecular weight of 870.87 g/mol. Its IUPAC name is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

• Compound Name: [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
• PubChem CID: 157294368
• Molecular Formula: C42H42F4N12O5
• Molecular Weight: 870.87 g/mol
• Exact Mass: 870.33
• IUPAC Name: [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
• SMILES: COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
• InChI: InChI=1S/C21H21F3N6O2.C21H21FN6O3/c1-31-14-4-2-13(3-5-14)21(23,24)17-10-18(28-12-27-17)30-8-6-15(7-9-30)32-20-26-11-16(22)19(25)29-20;1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15H,6-9H2,1H3,(H2,25,26,29);2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27)
• InChIKey: BBECFTILLNSWEK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 215.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.87
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?

The IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 157294368) is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

What is the SMILES notation for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?

The canonical SMILES for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.

What is the InChIKey of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?

The InChIKey is BBECFTILLNSWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2.C21H21FN6O3/c1-31-14-4-2-13(3-5-14)21(23,24)17-10-18(28-12-27-17)30-8-6-15(7-9-30)32-20-26-11-16(22)19(25)29-20;1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15H,6-9H2,1H3,(H2,25,26,29);2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27).

What are the key properties of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?

[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 870.87 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone;2-[1-[6-[difluoro-(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 157294368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).