4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide

C39H48N4O5 — CID 123469173

About 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide (PubChem CID 123469173) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 123469173
• Molecular Formula: C39H48N4O5
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.36
• IUPAC Name: 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCC(O)O)cc3)nc2)cc1
• InChI: InChI=1S/C39H48N4O5/c1-5-6-7-8-9-22-48-33-20-16-28(17-21-33)31-24-40-36(41-25-31)29-12-10-27(11-13-29)23-34(38(47)42-26-35(44)45)43-37(46)30-14-18-32(19-15-30)39(2,3)4/h10-21,24-25,34-35,44-45H,5-9,22-23,26H2,1-4H3,(H,42,47)(H,43,46)
• InChIKey: ZDERPDRKIUROFA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 133.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide (CID 123469173) is 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCC(O)O)cc3)nc2)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide?

The InChIKey is ZDERPDRKIUROFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-5-6-7-8-9-22-48-33-20-16-28(17-21-33)31-24-40-36(41-25-31)29-12-10-27(11-13-29)23-34(38(47)42-26-35(44)45)43-37(46)30-14-18-32(19-15-30)39(2,3)4/h10-21,24-25,34-35,44-45H,5-9,22-23,26H2,1-4H3,(H,42,47)(H,43,46).

What are the key properties of 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide?

4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 652.84 g/mol, XLogP of 6.23, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-(2,2-dihydroxyethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 123469173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).