N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide

C30H49N5O5S — CID 139638683

About N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide (PubChem CID 139638683) has the molecular formula C30H49N5O5S and a molecular weight of 591.82 g/mol. Its IUPAC name is N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide
• PubChem CID: 139638683
• Molecular Formula: C30H49N5O5S
• Molecular Weight: 591.82 g/mol
• Exact Mass: 591.35
• IUPAC Name: N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide
• SMILES: CCCCCS(=O)Nc1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
• InChI: InChI=1S/C30H49N5O5S/c1-8-9-10-19-41(39)31-24-11-13-25(14-12-24)40-30(6,7)26(36)21-32-15-17-33(18-16-32)27-20-28(37)35(23(4)5)29(38)34(27)22(2)3/h11-14,20,22-23,26,31,36H,8-10,15-19,21H2,1-7H3
• InChIKey: QFZLMAFUBAFSEV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.82
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide?

The IUPAC name of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide (CID 139638683) is N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide.

What is the SMILES notation for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide?

The canonical SMILES for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide is CCCCCS(=O)Nc1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.

What is the InChIKey of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide?

The InChIKey is QFZLMAFUBAFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O5S/c1-8-9-10-19-41(39)31-24-11-13-25(14-12-24)40-30(6,7)26(36)21-32-15-17-33(18-16-32)27-20-28(37)35(23(4)5)29(38)34(27)22(2)3/h11-14,20,22-23,26,31,36H,8-10,15-19,21H2,1-7H3.

What are the key properties of N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide?

N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide has a molecular weight of 591.82 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxyphenyl]pentane-1-sulfinamide is sourced from PubChem (CID 139638683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).