(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione

C41H52N4O3S — CID 147554820

About (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione

(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione (PubChem CID 147554820) has the molecular formula C41H52N4O3S and a molecular weight of 680.96 g/mol. Its IUPAC name is (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione
• PubChem CID: 147554820
• Molecular Formula: C41H52N4O3S
• Molecular Weight: 680.96 g/mol
• Exact Mass: 680.38
• IUPAC Name: (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCNCC4)cc3)nc2)cc1
• InChI: InChI=1S/C41H52N4O3S/c1-5-6-7-8-9-25-48-35-17-15-31(16-18-35)34-28-43-39(44-29-34)32-13-11-30(12-14-32)26-33(40(47)45-23-10-21-42-22-24-45)27-36(46)37-19-20-38(49-37)41(2,3)4/h11-20,28-29,33,42H,5-10,21-27H2,1-4H3/t33-/m1/s1
• InChIKey: FRLYTGNYTOSKRP-MGBGTMOVSA-N
• XLogP: 8.77
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.96
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
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 (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione?

The IUPAC name of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione (CID 147554820) is (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione.

What is the SMILES notation for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione?

The canonical SMILES for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCNCC4)cc3)nc2)cc1.

What is the InChIKey of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione?

The InChIKey is FRLYTGNYTOSKRP-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H52N4O3S/c1-5-6-7-8-9-25-48-35-17-15-31(16-18-35)34-28-43-39(44-29-34)32-13-11-30(12-14-32)26-33(40(47)45-23-10-21-42-22-24-45)27-36(46)37-19-20-38(49-37)41(2,3)4/h11-20,28-29,33,42H,5-10,21-27H2,1-4H3/t33-/m1/s1.

What are the key properties of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione?

(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione has a molecular weight of 680.96 g/mol, XLogP of 8.77, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione is sourced from PubChem (CID 147554820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).