5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C29H32N6O3S — CID 42824140

About 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 42824140) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• PubChem CID: 42824140
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• SMILES: CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
• InChI: InChI=1S/C29H32N6O3S/c1-3-22-18-27(35-16-14-34(15-17-35)23-4-6-24(37-2)7-5-23)33-29(32-22)39-20-25-8-9-26(38-25)28(36)31-19-21-10-12-30-13-11-21/h4-13,18H,3,14-17,19-20H2,1-2H3,(H,31,36)
• InChIKey: BGTMQGLSFHJTKT-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 42824140) is 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1.

What is the InChIKey of 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The InChIKey is BGTMQGLSFHJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-3-22-18-27(35-16-14-34(15-17-35)23-4-6-24(37-2)7-5-23)33-29(32-22)39-20-25-8-9-26(38-25)28(36)31-19-21-10-12-30-13-11-21/h4-13,18H,3,14-17,19-20H2,1-2H3,(H,31,36).

What are the key properties of 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42824140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).