N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide

C34H49N5O5S — CID 170412962

About N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide

N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide (PubChem CID 170412962) has the molecular formula C34H49N5O5S and a molecular weight of 639.86 g/mol. Its IUPAC name is N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
• PubChem CID: 170412962
• Molecular Formula: C34H49N5O5S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.35
• IUPAC Name: N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
• SMILES: CCCCN(C(C)COC)N(C)[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)CC(C)C
• InChI: InChI=1S/C34H49N5O5S/c1-9-10-17-39(27(6)22-43-8)38(7)29(18-24(2)3)23-44-32-20-31(33-25(4)13-11-14-26(33)5)35-34(36-32)37-45(41,42)30-16-12-15-28(19-30)21-40/h11-16,19-21,24,27,29H,9-10,17-18,22-23H2,1-8H3,(H,35,36,37)/t27?,29-/m1/s1
• InChIKey: CSVAMRQLXXXQQF-ZBAATNBSSA-N
• XLogP: 6.15
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?

The IUPAC name of N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide (CID 170412962) is N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide.

What is the SMILES notation for N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?

The canonical SMILES for N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide is CCCCN(C(C)COC)N(C)[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)CC(C)C.

What is the InChIKey of N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?

The InChIKey is CSVAMRQLXXXQQF-ZBAATNBSSA-N. The full InChI is InChI=1S/C34H49N5O5S/c1-9-10-17-39(27(6)22-43-8)38(7)29(18-24(2)3)23-44-32-20-31(33-25(4)13-11-14-26(33)5)35-34(36-32)37-45(41,42)30-16-12-15-28(19-30)21-40/h11-16,19-21,24,27,29H,9-10,17-18,22-23H2,1-8H3,(H,35,36,37)/t27?,29-/m1/s1.

What are the key properties of N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?

N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide has a molecular weight of 639.86 g/mol, XLogP of 6.15, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide is sourced from PubChem (CID 170412962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).