[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate

About [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate

[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate (PubChem CID 91067759) has the molecular formula C37H45FN6O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate.

Molecular Properties

Compound Name	[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate
PubChem CID	91067759
Molecular Formula	C37H45FN6O5
Molecular Weight	672.80 g/mol
Exact Mass	672.34
IUPAC Name	[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate
SMILES	COc1cc(Nc2nc(OC(=O)Nc3ccc(F)cc3OC(C)C)cc(-c3cccc(C)c3C)n2)ccc1OCCCN1CCN(C)CC1
InChI	InChI=1S/C37H45FN6O5/c1-24(2)48-33-21-27(38)11-13-30(33)41-37(45)49-35-23-31(29-10-7-9-25(3)26(29)4)40-36(42-35)39-28-12-14-32(34(22-28)46-6)47-20-8-15-44-18-16-43(5)17-19-44/h7,9-14,21-24H,8,15-20H2,1-6H3,(H,41,45)(H,39,40,42)
InChIKey	MRQPFXNMDNGQQF-UHFFFAOYSA-N
XLogP	7.07
TPSA	110.31 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	7.07
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 [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate?

The IUPAC name of [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate (CID 91067759) is [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate.

What is the SMILES notation for [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate?

The canonical SMILES for [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate is COc1cc(Nc2nc(OC(=O)Nc3ccc(F)cc3OC(C)C)cc(-c3cccc(C)c3C)n2)ccc1OCCCN1CCN(C)CC1.

What is the InChIKey of [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate?

The InChIKey is MRQPFXNMDNGQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O5/c1-24(2)48-33-21-27(38)11-13-30(33)41-37(45)49-35-23-31(29-10-7-9-25(3)26(29)4)40-36(42-35)39-28-12-14-32(34(22-28)46-6)47-20-8-15-44-18-16-43(5)17-19-44/h7,9-14,21-24H,8,15-20H2,1-6H3,(H,41,45)(H,39,40,42).

What are the key properties of [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate?

[6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate has a molecular weight of 672.80 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,3-dimethylphenyl)-2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-(4-fluoro-2-propan-2-yloxyphenyl)carbamate is sourced from PubChem (CID 91067759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).