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

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

[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69204576) has the molecular formula C35H39Cl2FN6O3 and a molecular weight of 681.64 g/mol. Its IUPAC name is [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name	[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
PubChem CID	69204576
Molecular Formula	C35H39Cl2FN6O3
Molecular Weight	681.64 g/mol
Exact Mass	680.24
IUPAC Name	[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
SMILES	Cc1cc(C)c(C(c2cc(Cl)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1
InChI	InChI=1S/C35H39Cl2FN6O3/c1-22-18-23(2)32(24(3)19-22)33(27-20-25(36)6-8-28(27)37)44(35(45)46)31-10-11-39-34(41-31)40-26-7-9-30(29(38)21-26)47-17-5-12-43-15-13-42(4)14-16-43/h6-11,18-21,33H,5,12-17H2,1-4H3,(H,45,46)(H,39,40,41)
InChIKey	JCRVGYVXWZPMQT-UHFFFAOYSA-N
XLogP	7.88
TPSA	94.06 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69204576) is [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

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

The canonical SMILES for [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is Cc1cc(C)c(C(c2cc(Cl)ccc2Cl)N(C(=O)O)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(C)c1.

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

The InChIKey is JCRVGYVXWZPMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2FN6O3/c1-22-18-23(2)32(24(3)19-22)33(27-20-25(36)6-8-28(27)37)44(35(45)46)31-10-11-39-34(41-31)40-26-7-9-30(29(38)21-26)47-17-5-12-43-15-13-42(4)14-16-43/h6-11,18-21,33H,5,12-17H2,1-4H3,(H,45,46)(H,39,40,41).

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

[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 681.64 g/mol, XLogP of 7.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69204576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).