5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

C26H34N6O2S — CID 42825126

IUPAC5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1
InChIInChI=1S/C26H34N6O2S/c1-20-17-24(32-15-13-31(14-16-32)18-21-7-5-4-6-8-21)29-26(28-20)35-19-22-9-10-23(34-22)25(33)27-11-12-30(2)3/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33)
InChIKeyHQNCVFYOWHUJLH-UHFFFAOYSA-N
MW494.67 g/mol
LogP3.28
Rot. Bonds10

About 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (PubChem CID 42825126) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
PubChem CID42825126
Molecular FormulaC26H34N6O2S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC Name5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1
InChIInChI=1S/C26H34N6O2S/c1-20-17-24(32-15-13-31(14-16-32)18-21-7-5-4-6-8-21)29-26(28-20)35-19-22-9-10-23(34-22)25(33)27-11-12-30(2)3/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33)
InChIKeyHQNCVFYOWHUJLH-UHFFFAOYSA-N
XLogP3.28
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42825115
N-[2-(dimethylamino)ethyl]-5-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42827467
5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 24718044
5-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-ethyl-N-methylfuran-2-carboxamide
CID 42824113
5-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 42825016
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
5-[[4-(4-benzylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825641
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 46043592
N-(2-morpholin-4-ylethyl)-5-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 83289833
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
N-[2-(dimethylamino)ethyl]-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]furan-2-carboxamide
CID 46055967

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (CID 42825126) is 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1.
What is the InChIKey of 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The InChIKey is HQNCVFYOWHUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-20-17-24(32-15-13-31(14-16-32)18-21-7-5-4-6-8-21)29-26(28-20)35-19-22-9-10-23(34-22)25(33)27-11-12-30(2)3/h4-10,17H,11-16,18-19H2,1-3H3,(H,27,33).
What are the key properties of 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide has a molecular weight of 494.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 42825126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).