5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

C26H32N4O2S — CID 42825026

IUPAC5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCCCC3C)n2)o1
InChIInChI=1S/C26H32N4O2S/c1-18(2)16-27-25(31)23-13-12-21(32-23)17-33-26-28-22(20-10-5-4-6-11-20)15-24(29-26)30-14-8-7-9-19(30)3/h4-6,10-13,15,18-19H,7-9,14,16-17H2,1-3H3,(H,27,31)
InChIKeyJDNWVMBUMJHGIG-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.79
Rot. Bonds8

About 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide

5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 42825026) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
PubChem CID42825026
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
SMILESCC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCCCC3C)n2)o1
InChIInChI=1S/C26H32N4O2S/c1-18(2)16-27-25(31)23-13-12-21(32-23)17-33-26-28-22(20-10-5-4-6-11-20)15-24(29-26)30-14-8-7-9-19(30)3/h4-6,10-13,15,18-19H,7-9,14,16-17H2,1-3H3,(H,27,31)
InChIKeyJDNWVMBUMJHGIG-UHFFFAOYSA-N
XLogP5.79
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 42825026) is 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is CC(C)CNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCCCC3C)n2)o1.
What is the InChIKey of 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
The InChIKey is JDNWVMBUMJHGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-18(2)16-27-25(31)23-13-12-21(32-23)17-33-26-28-22(20-10-5-4-6-11-20)15-24(29-26)30-14-8-7-9-19(30)3/h4-6,10-13,15,18-19H,7-9,14,16-17H2,1-3H3,(H,27,31).
What are the key properties of 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide?
5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 42825026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).