(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

About (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69069614) has the molecular formula C37H44F2N6O5 and a molecular weight of 690.79 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name	(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
PubChem CID	69069614
Molecular Formula	C37H44F2N6O5
Molecular Weight	690.79 g/mol
Exact Mass	690.33
IUPAC Name	(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
SMILES	COc1cc(Nc2nccc(N(Cc3cc(F)cc(F)c3)C(=O)Oc3c(C)cc(C)cc3C)n2)cc(OCCCN2CCN(C)CC2)c1OC
InChI	InChI=1S/C37H44F2N6O5/c1-24-16-25(2)34(26(3)17-24)50-37(46)45(23-27-18-28(38)20-29(39)19-27)33-8-9-40-36(42-33)41-30-21-31(47-5)35(48-6)32(22-30)49-15-7-10-44-13-11-43(4)12-14-44/h8-9,16-22H,7,10-15,23H2,1-6H3,(H,40,41,42)
InChIKey	LATZLTIYWHEOPS-UHFFFAOYSA-N
XLogP	6.66
TPSA	101.52 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
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 (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 69069614) is (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(Nc2nccc(N(Cc3cc(F)cc(F)c3)C(=O)Oc3c(C)cc(C)cc3C)n2)cc(OCCCN2CCN(C)CC2)c1OC.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is LATZLTIYWHEOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2N6O5/c1-24-16-25(2)34(26(3)17-24)50-37(46)45(23-27-18-28(38)20-29(39)19-27)33-8-9-40-36(42-33)41-30-21-31(47-5)35(48-6)32(22-30)49-15-7-10-44-13-11-43(4)12-14-44/h8-9,16-22H,7,10-15,23H2,1-6H3,(H,40,41,42).

What are the key properties of (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 690.79 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[(3,5-difluorophenyl)methyl]-N-[2-[3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69069614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).