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

C33H37FN6O4 — CID 69068425

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

[(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (PubChem CID 69068425) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• PubChem CID: 69068425
• Molecular Formula: C33H37FN6O4
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.29
• IUPAC Name: [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)O[C@@H](C)c2ccccc2)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(OC)c1
• InChI: InChI=1S/C33H37FN6O4/c1-22-21-39(18-17-38(22)3)28-13-11-25(19-27(28)34)36-32-35-16-15-31(37-32)40(29-14-12-26(42-4)20-30(29)43-5)33(41)44-23(2)24-9-7-6-8-10-24/h6-16,19-20,22-23H,17-18,21H2,1-5H3,(H,35,36,37)/t22?,23-/m0/s1
• InChIKey: GEEJEBWEOURODW-WCSIJFPASA-N
• XLogP: 6.55
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.55
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 [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate?

The IUPAC name of [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate (CID 69068425) is [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)O[C@@H](C)c2ccccc2)c2ccnc(Nc3ccc(N4CCN(C)C(C)C4)c(F)c3)n2)c(OC)c1.

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

The InChIKey is GEEJEBWEOURODW-WCSIJFPASA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-22-21-39(18-17-38(22)3)28-13-11-25(19-27(28)34)36-32-35-16-15-31(37-32)40(29-14-12-26(42-4)20-30(29)43-5)33(41)44-23(2)24-9-7-6-8-10-24/h6-16,19-20,22-23H,17-18,21H2,1-5H3,(H,35,36,37)/t22?,23-/m0/s1.

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

[(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate has a molecular weight of 600.70 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] N-(2,4-dimethoxyphenyl)-N-[2-[4-(3,4-dimethylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 69068425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).