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

C34H36Cl2FN5O3 — CID 69202694

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

[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69202694) has the molecular formula C34H36Cl2FN5O3 and a molecular weight of 652.60 g/mol. Its IUPAC name is [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69202694
• Molecular Formula: C34H36Cl2FN5O3
• Molecular Weight: 652.60 g/mol
• Exact Mass: 651.22
• IUPAC Name: [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: Cc1cc(C)c(C(c2cc(Cl)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1
• InChI: InChI=1S/C34H36Cl2FN5O3/c1-20-14-21(2)31(22(3)15-20)32(26-16-24(35)7-9-27(26)36)42(34(43)44)30-11-12-38-33(40-30)39-25-8-10-29(28(37)17-25)45-19-23-6-5-13-41(4)18-23/h7-12,14-17,23,32H,5-6,13,18-19H2,1-4H3,(H,43,44)(H,38,39,40)
• InChIKey: WXBKTSOBJXFVCN-UHFFFAOYSA-N
• XLogP: 8.59
• 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	652.60
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69202694) is [(2,5-dichlorophenyl)-(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 [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(Cl)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCC4CCCN(C)C4)c(F)c3)n2)c(C)c1.

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

The InChIKey is WXBKTSOBJXFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2FN5O3/c1-20-14-21(2)31(22(3)15-20)32(26-16-24(35)7-9-27(26)36)42(34(43)44)30-11-12-38-33(40-30)39-25-8-10-29(28(37)17-25)45-19-23-6-5-13-41(4)18-23/h7-12,14-17,23,32H,5-6,13,18-19H2,1-4H3,(H,43,44)(H,38,39,40).

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

[(2,5-dichlorophenyl)-(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 652.60 g/mol, XLogP of 8.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,5-dichlorophenyl)-(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 69202694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).