4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

C38H52Cl2N6O3S — CID 42761572

About 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide

4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 42761572) has the molecular formula C38H52Cl2N6O3S and a molecular weight of 743.85 g/mol. Its IUPAC name is 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
• PubChem CID: 42761572
• Molecular Formula: C38H52Cl2N6O3S
• Molecular Weight: 743.85 g/mol
• Exact Mass: 742.32
• IUPAC Name: 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(Cl)c4)C(C)C3)n2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C38H52Cl2N6O3S/c1-8-37(4,5)27-15-16-31(30(21-27)38(6,7)9-2)49-20-11-10-17-41-34(47)25-50-35-43-32(40)23-33(44-35)45-18-19-46(26(3)24-45)36(48)42-29-14-12-13-28(39)22-29/h12-16,21-23,26H,8-11,17-20,24-25H2,1-7H3,(H,41,47)(H,42,48)
• InChIKey: AGKRHNOZQPFSEU-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.85
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?

The IUPAC name of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide (CID 42761572) is 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?

The canonical SMILES for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)Nc4cccc(Cl)c4)C(C)C3)n2)c(C(C)(C)CC)c1.

What is the InChIKey of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?

The InChIKey is AGKRHNOZQPFSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52Cl2N6O3S/c1-8-37(4,5)27-15-16-31(30(21-27)38(6,7)9-2)49-20-11-10-17-41-34(47)25-50-35-43-32(40)23-33(44-35)45-18-19-46(26(3)24-45)36(48)42-29-14-12-13-28(39)22-29/h12-16,21-23,26H,8-11,17-20,24-25H2,1-7H3,(H,41,47)(H,42,48).

What are the key properties of 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide?

4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 743.85 g/mol, XLogP of 8.97, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 42761572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).