5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol

C46H49Cl2F2N7O4 — CID 157352011

About 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol (PubChem CID 157352011) has the molecular formula C46H49Cl2F2N7O4 and a molecular weight of 872.85 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol
• PubChem CID: 157352011
• Molecular Formula: C46H49Cl2F2N7O4
• Molecular Weight: 872.85 g/mol
• Exact Mass: 871.32
• IUPAC Name: 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol
• SMILES: CN1CC[C@@H](O)C1.COc1ccc(Cc2cnc(N)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClFN3O2.C18H15ClFN3O.C5H11NO/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16;1-24-15-6-5-13(7-11-9-22-18(21)23-10-11)17(20)16(15)12-3-2-4-14(19)8-12;1-6-3-2-5(7)4-6/h3-7,11-13,19H,8-10,14H2,1-2H3;2-6,8-10H,7H2,1H3,(H2,21,22,23);5,7H,2-4H2,1H3/t19-;;5-/m1.1/s1
• InChIKey: BHQLUNQKOXWVBK-HBRITITKSA-N
• XLogP: 8.42
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.85
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol?

The IUPAC name of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol (CID 157352011) is 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol.

What is the SMILES notation for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol?

The canonical SMILES for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol is CN1CC[C@@H](O)C1.COc1ccc(Cc2cnc(N)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1.

What is the InChIKey of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol?

The InChIKey is BHQLUNQKOXWVBK-HBRITITKSA-N. The full InChI is InChI=1S/C23H23ClFN3O2.C18H15ClFN3O.C5H11NO/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16;1-24-15-6-5-13(7-11-9-22-18(21)23-10-11)17(20)16(15)12-3-2-4-14(19)8-12;1-6-3-2-5(7)4-6/h3-7,11-13,19H,8-10,14H2,1-2H3;2-6,8-10H,7H2,1H3,(H2,21,22,23);5,7H,2-4H2,1H3/t19-;;5-/m1.1/s1.

What are the key properties of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol?

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol has a molecular weight of 872.85 g/mol, XLogP of 8.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 157352011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).