[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

C33H37FN6O4 — CID 91478193

About [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate

[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91478193) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 91478193
• Molecular Formula: C33H37FN6O4
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29
• IUPAC Name: [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C33H37FN6O4/c1-21-8-7-9-22(2)31(21)40(28-13-11-25(42-5)19-29(28)43-6)33(41)44-30-14-15-35-32(37-30)36-24-10-12-27(26(34)18-24)39-17-16-38(4)23(3)20-39/h7-15,18-19,23H,16-17,20H2,1-6H3,(H,35,36,37)
• InChIKey: SBLPCUFLEZPPEG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate (CID 91478193) is [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is COc1ccc(N(C(=O)Oc2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c2c(C)cccc2C)c(OC)c1.

What is the InChIKey of [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is SBLPCUFLEZPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-21-8-7-9-22(2)31(21)40(28-13-11-25(42-5)19-29(28)43-6)33(41)44-30-14-15-35-32(37-30)36-24-10-12-27(26(34)18-24)39-17-16-38(4)23(3)20-39/h7-15,18-19,23H,16-17,20H2,1-6H3,(H,35,36,37).

What are the key properties of [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate?

[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 600.70 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91478193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).