N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide

C28H32N8O5S — CID 66973811

IUPACN-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide
SMILESCOc1nc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)nc(OC)c1Sc1nccc(NC(C)=O)n1
InChIInChI=1S/C28H32N8O5S/c1-18(37)30-21-10-11-29-28(31-21)42-22-23(40-2)32-27(33-24(22)41-3)35-16-14-34(15-17-35)12-6-7-13-36-25(38)19-8-4-5-9-20(19)26(36)39/h4-5,8-11H,6-7,12-17H2,1-3H3,(H,29,30,31,37)
InChIKeyGXELGPVAJWAAAD-UHFFFAOYSA-N
MW592.68 g/mol
LogP2.59
Rot. Bonds11

About N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide

N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide (PubChem CID 66973811) has the molecular formula C28H32N8O5S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide
PubChem CID66973811
Molecular FormulaC28H32N8O5S
Molecular Weight592.68 g/mol
Exact Mass592.22
IUPAC NameN-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide
SMILESCOc1nc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)nc(OC)c1Sc1nccc(NC(C)=O)n1
InChIInChI=1S/C28H32N8O5S/c1-18(37)30-21-10-11-29-28(31-21)42-22-23(40-2)32-27(33-24(22)41-3)35-16-14-34(15-17-35)12-6-7-13-36-25(38)19-8-4-5-9-20(19)26(36)39/h4-5,8-11H,6-7,12-17H2,1-3H3,(H,29,30,31,37)
InChIKeyGXELGPVAJWAAAD-UHFFFAOYSA-N
XLogP2.59
TPSA142.98 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one
CID 122526547
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 163346191
2-[2-[3-[4-[5-[4-amino-6-(prop-2-enoylamino)pyrimidin-2-yl]sulfanyl-4,6-dimethoxypyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]ethyl prop-2-enoate
CID 88980495
N-[6-amino-2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]prop-2-enamide
CID 66973895
4-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-ethylpiperazine-1-carboxamide
CID 86912387
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 20718041

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide (CID 66973811) is N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide is COc1nc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)nc(OC)c1Sc1nccc(NC(C)=O)n1.
What is the InChIKey of N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide?
The InChIKey is GXELGPVAJWAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O5S/c1-18(37)30-21-10-11-29-28(31-21)42-22-23(40-2)32-27(33-24(22)41-3)35-16-14-34(15-17-35)12-6-7-13-36-25(38)19-8-4-5-9-20(19)26(36)39/h4-5,8-11H,6-7,12-17H2,1-3H3,(H,29,30,31,37).
What are the key properties of N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide?
N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide has a molecular weight of 592.68 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-4,6-dimethoxypyrimidin-5-yl]sulfanylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 66973811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).