N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

C39H49N5O4S — CID 123237258

About N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide

N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (PubChem CID 123237258) has the molecular formula C39H49N5O4S and a molecular weight of 683.92 g/mol. Its IUPAC name is N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• PubChem CID: 123237258
• Molecular Formula: C39H49N5O4S
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.35
• IUPAC Name: N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCNC(C)=O)cc3)nc2)cc1
• InChI: InChI=1S/C39H49N5O4S/c1-6-7-8-9-10-23-48-32-17-15-29(16-18-32)31-25-42-36(43-26-31)30-13-11-28(12-14-30)24-33(37(46)41-22-21-40-27(2)45)44-38(47)34-19-20-35(49-34)39(3,4)5/h11-20,25-26,33H,6-10,21-24H2,1-5H3,(H,40,45)(H,41,46)(H,44,47)
• InChIKey: YZQYMLJJLYMHLO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The IUPAC name of N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide (CID 123237258) is N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide.

What is the SMILES notation for N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The canonical SMILES for N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCNC(C)=O)cc3)nc2)cc1.

What is the InChIKey of N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

The InChIKey is YZQYMLJJLYMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O4S/c1-6-7-8-9-10-23-48-32-17-15-29(16-18-32)31-25-42-36(43-26-31)30-13-11-28(12-14-30)24-33(37(46)41-22-21-40-27(2)45)44-38(47)34-19-20-35(49-34)39(3,4)5/h11-20,25-26,33H,6-10,21-24H2,1-5H3,(H,40,45)(H,41,46)(H,44,47).

What are the key properties of N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide?

N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide has a molecular weight of 683.92 g/mol, XLogP of 7.11, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-acetamidoethylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]-5-tert-butylthiophene-2-carboxamide is sourced from PubChem (CID 123237258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).