5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

C23H34N6O3S — CID 24718044

IUPAC5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)CC1
InChIInChI=1S/C23H34N6O3S/c1-16(2)19-14-21(29-12-10-28(11-13-29)17(3)30)26-23(25-19)33-15-18-6-7-20(32-18)22(31)24-8-9-27(4)5/h6-7,14,16H,8-13,15H2,1-5H3,(H,24,31)
InChIKeyBNUQHMLPZBNPHP-UHFFFAOYSA-N
MW474.63 g/mol
LogP2.45
Rot. Bonds9

About 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (PubChem CID 24718044) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
PubChem CID24718044
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)CC1
InChIInChI=1S/C23H34N6O3S/c1-16(2)19-14-21(29-12-10-28(11-13-29)17(3)30)26-23(25-19)33-15-18-6-7-20(32-18)22(31)24-8-9-27(4)5/h6-7,14,16H,8-13,15H2,1-5H3,(H,24,31)
InChIKeyBNUQHMLPZBNPHP-UHFFFAOYSA-N
XLogP2.45
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42827467
1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46145260
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42825126
[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42827516
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42824972
5-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 42824177
N-ethyl-5-[[4-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824142
5-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylfuran-2-carboxamide
CID 42827524
N-(2-morpholin-4-ylethyl)-5-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 83289833
N-[2-(dimethylamino)ethyl]-3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824631

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (CID 24718044) is 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is CC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)CC1.
What is the InChIKey of 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The InChIKey is BNUQHMLPZBNPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-16(2)19-14-21(29-12-10-28(11-13-29)17(3)30)26-23(25-19)33-15-18-6-7-20(32-18)22(31)24-8-9-27(4)5/h6-7,14,16H,8-13,15H2,1-5H3,(H,24,31).
What are the key properties of 5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 2.45, 9 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-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 24718044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).