5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C24H28N6O3S — CID 24718008

IUPAC5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESCCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
InChIInChI=1S/C24H28N6O3S/c1-3-19-14-22(30-12-10-29(11-13-30)17(2)31)28-24(27-19)34-16-20-4-5-21(33-20)23(32)26-15-18-6-8-25-9-7-18/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,26,32)
InChIKeyQSKKHQLDKLNPRC-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.92
Rot. Bonds8

About 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 24718008) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
PubChem CID24718008
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESCCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
InChIInChI=1S/C24H28N6O3S/c1-3-19-14-22(30-12-10-29(11-13-30)17(2)31)28-24(27-19)34-16-20-4-5-21(33-20)23(32)26-15-18-6-8-25-9-7-18/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,26,32)
InChIKeyQSKKHQLDKLNPRC-UHFFFAOYSA-N
XLogP2.92
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 24718008) is 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1.
What is the InChIKey of 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is QSKKHQLDKLNPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-3-19-14-22(30-12-10-29(11-13-30)17(2)31)28-24(27-19)34-16-20-4-5-21(33-20)23(32)26-15-18-6-8-25-9-7-18/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,26,32).
What are the key properties of 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 24718008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).