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

C23H28N6O2S — CID 42824177

IUPAC5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESCCc1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
InChIInChI=1S/C23H28N6O2S/c1-3-18-14-21(29-12-10-28(2)11-13-29)27-23(26-18)32-16-19-4-5-20(31-19)22(30)25-15-17-6-8-24-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,30)
InChIKeyZCPYSTRYZNJVJO-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.00
Rot. Bonds8

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

5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 42824177) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
PubChem CID42824177
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
SMILESCCc1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1
InChIInChI=1S/C23H28N6O2S/c1-3-18-14-21(29-12-10-28(2)11-13-29)27-23(26-18)32-16-19-4-5-20(31-19)22(30)25-15-17-6-8-24-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,30)
InChIKeyZCPYSTRYZNJVJO-UHFFFAOYSA-N
XLogP3.00
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824140
N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824142
5-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825615
5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825641
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113
5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 93148033
N-(furan-2-ylmethyl)-5-[[4-(methoxymethyl)-6-morpholin-4-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42825627
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824647
[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42827516
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42825115

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The IUPAC name of 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 42824177) is 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is CCc1cc(N2CCN(C)CC2)nc(SCc2ccc(C(=O)NCc3ccncc3)o2)n1.
What is the InChIKey of 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
The InChIKey is ZCPYSTRYZNJVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-3-18-14-21(29-12-10-28(2)11-13-29)27-23(26-18)32-16-19-4-5-20(31-19)22(30)25-15-17-6-8-24-9-7-17/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?
5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42824177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).