[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid

C36H42FN5O3 — CID 69203105

About [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid

[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69203105) has the molecular formula C36H42FN5O3 and a molecular weight of 611.76 g/mol. Its IUPAC name is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69203105
• Molecular Formula: C36H42FN5O3
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.33
• IUPAC Name: [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1
• InChI: InChI=1S/C36H42FN5O3/c1-22-14-23(2)18-28(17-22)34(33-25(4)15-24(3)16-26(33)5)42(36(43)44)32-11-12-38-35(40-32)39-29-9-10-31(30(37)19-29)45-21-27-8-7-13-41(6)20-27/h9-12,14-19,27,34H,7-8,13,20-21H2,1-6H3,(H,43,44)(H,38,39,40)
• InChIKey: OZZDHCKODFSHCU-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69203105) is [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)cc(C(c2c(C)cc(C)cc2C)N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c1.

What is the InChIKey of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is OZZDHCKODFSHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O3/c1-22-14-23(2)18-28(17-22)34(33-25(4)15-24(3)16-26(33)5)42(36(43)44)32-11-12-38-35(40-32)39-29-9-10-31(30(37)19-29)45-21-27-8-7-13-41(6)20-27/h9-12,14-19,27,34H,7-8,13,20-21H2,1-6H3,(H,43,44)(H,38,39,40).

What are the key properties of [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

[(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 611.76 g/mol, XLogP of 7.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69203105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).