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

C37H45FN6O5 — CID 69071768

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

(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 69071768) has the molecular formula C37H45FN6O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69071768
• Molecular Formula: C37H45FN6O5
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(F)cc3OC(C)C)n2)ccc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C37H45FN6O5/c1-25(2)48-32-23-28(38)11-13-30(32)44(37(45)49-35-26(3)9-7-10-27(35)4)34-15-16-39-36(41-34)40-29-12-14-31(33(24-29)46-6)47-22-8-17-43-20-18-42(5)19-21-43/h7,9-16,23-25H,8,17-22H2,1-6H3,(H,39,40,41)
• InChIKey: WNQXKFJGZLEEQE-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• 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	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 69071768) is (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(Nc2nccc(N(C(=O)Oc3c(C)cccc3C)c3ccc(F)cc3OC(C)C)n2)ccc1OCCCN1CCN(C)CC1.

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

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

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

(2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 672.80 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(4-fluoro-2-propan-2-yloxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69071768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).