ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

C28H39N7O4S — CID 145296677

About ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate

ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (PubChem CID 145296677) has the molecular formula C28H39N7O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
• PubChem CID: 145296677
• Molecular Formula: C28H39N7O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.28
• IUPAC Name: ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(O)(O)C(C)(C)C)c1
• InChI: InChI=1S/C28H39N7O4S/c1-6-39-26(36)24-19-29-27(31-20-10-12-23(13-11-20)35-16-14-34(5)15-17-35)32-25(24)30-21-8-7-9-22(18-21)33-40(37,38)28(2,3)4/h7-13,18-19,33,37-38H,6,14-17H2,1-5H3,(H2,29,30,31,32)
• InChIKey: KBTKLORVLSOYTQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 135.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate (CID 145296677) is ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(O)(O)C(C)(C)C)c1.

What is the InChIKey of ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

The InChIKey is KBTKLORVLSOYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4S/c1-6-39-26(36)24-19-29-27(31-20-10-12-23(13-11-20)35-16-14-34(5)15-17-35)32-25(24)30-21-8-7-9-22(18-21)33-40(37,38)28(2,3)4/h7-13,18-19,33,37-38H,6,14-17H2,1-5H3,(H2,29,30,31,32).

What are the key properties of ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate?

ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 5.77, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 145296677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).