(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

C33H37FN6O5 — CID 69063441

About (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate

(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 69063441) has the molecular formula C33H37FN6O5 and a molecular weight of 616.69 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69063441
• Molecular Formula: C33H37FN6O5
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2cc(C)ccc2OC)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C33H37FN6O5/c1-21-7-12-28(43-5)30(17-21)45-33(41)40(27-11-9-24(42-4)19-29(27)44-6)31-13-14-35-32(37-31)36-23-8-10-26(25(34)18-23)39-16-15-38(3)22(2)20-39/h7-14,17-19,22H,15-16,20H2,1-6H3,(H,35,36,37)
• InChIKey: DTDKNNJYSDHLMZ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 69063441) is (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2cc(C)ccc2OC)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(OC)c1.

What is the InChIKey of (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The InChIKey is DTDKNNJYSDHLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5/c1-21-7-12-28(43-5)30(17-21)45-33(41)40(27-11-9-24(42-4)19-29(27)44-6)31-13-14-35-32(37-31)36-23-8-10-26(25(34)18-23)39-16-15-38(3)22(2)20-39/h7-14,17-19,22H,15-16,20H2,1-6H3,(H,35,36,37).

What are the key properties of (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

(2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 616.69 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-5-methylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69063441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).