N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C39H54ClN5O3S — CID 42761531

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 42761531) has the molecular formula C39H54ClN5O3S and a molecular weight of 708.41 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 42761531
• Molecular Formula: C39H54ClN5O3S
• Molecular Weight: 708.41 g/mol
• Exact Mass: 707.36
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)c4ccc(C)cc4)C(C)C3)n2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C39H54ClN5O3S/c1-9-38(5,6)30-17-18-32(31(23-30)39(7,8)10-2)48-22-12-11-19-41-35(46)26-49-37-42-33(40)24-34(43-37)44-20-21-45(28(4)25-44)36(47)29-15-13-27(3)14-16-29/h13-18,23-24,28H,9-12,19-22,25-26H2,1-8H3,(H,41,46)
• InChIKey: VRSGVKHXSCXTSJ-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.41
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
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 N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 42761531) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is CCC(C)(C)c1ccc(OCCCCNC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)c4ccc(C)cc4)C(C)C3)n2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is VRSGVKHXSCXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54ClN5O3S/c1-9-38(5,6)30-17-18-32(31(23-30)39(7,8)10-2)48-22-12-11-19-41-35(46)26-49-37-42-33(40)24-34(43-37)44-20-21-45(28(4)25-44)36(47)29-15-13-27(3)14-16-29/h13-18,23-24,28H,9-12,19-22,25-26H2,1-8H3,(H,41,46).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 708.41 g/mol, XLogP of 8.23, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42761531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).