5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C43H51N5O4S — CID 123703605

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123703605) has the molecular formula C43H51N5O4S and a molecular weight of 733.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 123703605
• Molecular Formula: C43H51N5O4S
• Molecular Weight: 733.98 g/mol
• Exact Mass: 733.37
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CO)Cc4ccccn4)cc3)nc2)cc1
• InChI: InChI=1S/C43H51N5O4S/c1-5-6-7-8-11-24-52-36-19-17-31(18-20-36)33-27-45-40(46-28-33)32-15-13-30(14-16-32)25-37(48-42(51)38-21-22-39(53-38)43(2,3)4)41(50)47-35(29-49)26-34-12-9-10-23-44-34/h9-10,12-23,27-28,35,37,49H,5-8,11,24-26,29H2,1-4H3,(H,47,50)(H,48,51)
• InChIKey: ZVQBKHZGQQHKLC-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 126.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.98
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123703605) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CO)Cc4ccccn4)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is ZVQBKHZGQQHKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N5O4S/c1-5-6-7-8-11-24-52-36-19-17-31(18-20-36)33-27-45-40(46-28-33)32-15-13-30(14-16-32)25-37(48-42(51)38-21-22-39(53-38)43(2,3)4)41(50)47-35(29-49)26-34-12-9-10-23-44-34/h9-10,12-23,27-28,35,37,49H,5-8,11,24-26,29H2,1-4H3,(H,47,50)(H,48,51).

What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 733.98 g/mol, XLogP of 7.97, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[(1-hydroxy-3-pyridin-2-ylpropan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123703605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).