N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine

C28H28ClFN6O3 — CID 50914813

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine (PubChem CID 50914813) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
• PubChem CID: 50914813
• Molecular Formula: C28H28ClFN6O3
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nc3c(c(N4C[C@@H](C)O[C@@H](C)C4)n2)COC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
• InChI: InChI=1S/C28H28ClFN6O3/c1-16-11-35(12-17(2)39-16)27-21-14-38-26(18-4-6-19(30)7-5-18)25(21)33-28(34-27)32-20-8-9-22(23(10-20)37-3)36-13-24(29)31-15-36/h4-10,13,15-17,26H,11-12,14H2,1-3H3,(H,32,33,34)/t16-,17+,26?
• InChIKey: CLSFEMFXMXMVGJ-QUZBXDHSSA-N
• XLogP: 5.44
• TPSA: 86.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine (CID 50914813) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine is COc1cc(Nc2nc3c(c(N4C[C@@H](C)O[C@@H](C)C4)n2)COC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.

What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

The InChIKey is CLSFEMFXMXMVGJ-QUZBXDHSSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-16-11-35(12-17(2)39-16)27-21-14-38-26(18-4-6-19(30)7-5-18)25(21)33-28(34-27)32-20-8-9-22(23(10-20)37-3)36-13-24(29)31-15-36/h4-10,13,15-17,26H,11-12,14H2,1-3H3,(H,32,33,34)/t16-,17+,26?.

What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine?

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine has a molecular weight of 551.02 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 50914813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).