5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

C29H32N6O3S — CID 42825641

About 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide

5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (PubChem CID 42825641) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• PubChem CID: 42825641
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• SMILES: COCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)o2)n1
• InChI: InChI=1S/C29H32N6O3S/c1-37-20-24-16-27(35-14-12-34(13-15-35)19-22-6-3-2-4-7-22)33-29(32-24)39-21-25-9-10-26(38-25)28(36)31-18-23-8-5-11-30-17-23/h2-11,16-17H,12-15,18-21H2,1H3,(H,31,36)
• InChIKey: YNMAISUJYJAOHR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide (CID 42825641) is 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is COCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCc3cccnc3)o2)n1.

What is the InChIKey of 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

The InChIKey is YNMAISUJYJAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-37-20-24-16-27(35-14-12-34(13-15-35)19-22-6-3-2-4-7-22)33-29(32-24)39-21-25-9-10-26(38-25)28(36)31-18-23-8-5-11-30-17-23/h2-11,16-17H,12-15,18-21H2,1H3,(H,31,36).

What are the key properties of 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide?

5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42825641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).