N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C28H32N6O5S — CID 18184210

About N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 18184210) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• PubChem CID: 18184210
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• SMILES: COc1ccccc1Oc1ccnc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCN)n1
• InChI: InChI=1S/C28H32N6O5S/c1-28(2,3)19-10-12-20(13-11-19)40(35,36)34-26-24(27(32-18-31-26)38-17-7-15-29)25-30-16-14-23(33-25)39-22-9-6-5-8-21(22)37-4/h5-6,8-14,16,18H,7,15,17,29H2,1-4H3,(H,31,32,34)
• InChIKey: DRJWHDXJBCOUII-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 151.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The IUPAC name of N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 18184210) is N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

What is the SMILES notation for N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The canonical SMILES for N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1ccccc1Oc1ccnc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCCN)n1.

What is the InChIKey of N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The InChIKey is DRJWHDXJBCOUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-28(2,3)19-10-12-20(13-11-19)40(35,36)34-26-24(27(32-18-31-26)38-17-7-15-29)25-30-16-14-23(33-25)39-22-9-6-5-8-21(22)37-4/h5-6,8-14,16,18H,7,15,17,29H2,1-4H3,(H,31,32,34).

What are the key properties of N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 564.67 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-aminopropoxy)-5-[4-(2-methoxyphenoxy)pyrimidin-2-yl]pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 18184210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).