5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C43H58N6O3S — CID 123335957

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123335957) has the molecular formula C43H58N6O3S and a molecular weight of 739.04 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 123335957
• Molecular Formula: C43H58N6O3S
• Molecular Weight: 739.04 g/mol
• Exact Mass: 738.43
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN4CCN(C)CC4)cc3)nc2)cc1
• InChI: InChI=1S/C43H58N6O3S/c1-6-7-8-9-10-28-52-36-18-16-33(17-19-36)35-30-45-40(46-31-35)34-14-12-32(13-15-34)29-37(47-42(51)38-20-21-39(53-38)43(2,3)4)41(50)44-22-11-23-49-26-24-48(5)25-27-49/h12-21,30-31,37H,6-11,22-29H2,1-5H3,(H,44,50)(H,47,51)
• InChIKey: XKHWVIJTQGRMEB-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.04
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
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-[3-(4-methylpiperazin-1-yl)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123335957) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-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-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN4CCN(C)CC4)cc3)nc2)cc1.

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

The InChIKey is XKHWVIJTQGRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N6O3S/c1-6-7-8-9-10-28-52-36-18-16-33(17-19-36)35-30-45-40(46-31-35)34-14-12-32(13-15-34)29-37(47-42(51)38-20-21-39(53-38)43(2,3)4)41(50)44-22-11-23-49-26-24-48(5)25-27-49/h12-21,30-31,37H,6-11,22-29H2,1-5H3,(H,44,50)(H,47,51).

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

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 739.04 g/mol, XLogP of 7.61, 18 rotatable bonds, 2 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-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).