[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

About [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204558) has the molecular formula C35H40ClFN6O6 and a molecular weight of 695.19 g/mol. Its IUPAC name is [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name	[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID	69204558
Molecular Formula	C35H40ClFN6O6
Molecular Weight	695.19 g/mol
Exact Mass	694.27
IUPAC Name	[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILES	COc1ccc(OC)c(C(c2ccc(Cl)cc2OC)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1
InChI	InChI=1S/C35H40ClFN6O6/c1-41-15-17-42(18-16-41)14-5-19-49-30-10-7-24(21-28(30)37)39-34-38-13-12-32(40-34)43(35(44)45)33(26-9-6-23(36)20-31(26)48-4)27-22-25(46-2)8-11-29(27)47-3/h6-13,20-22,33H,5,14-19H2,1-4H3,(H,44,45)(H,38,39,40)
InChIKey	QLGCRGUIHPMDDE-UHFFFAOYSA-N
XLogP	6.33
TPSA	121.75 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.19
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69204558) is [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1ccc(OC)c(C(c2ccc(Cl)cc2OC)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c1.

What is the InChIKey of [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is QLGCRGUIHPMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClFN6O6/c1-41-15-17-42(18-16-41)14-5-19-49-30-10-7-24(21-28(30)37)39-34-38-13-12-32(40-34)43(35(44)45)33(26-9-6-23(36)20-31(26)48-4)27-22-25(46-2)8-11-29(27)47-3/h6-13,20-22,33H,5,14-19H2,1-4H3,(H,44,45)(H,38,39,40).

What are the key properties of [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

[(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 695.19 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).