2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide

C22H27N7O3S — CID 3237672

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H27N7O3S/c1-15-16(2)33-20-19(15)21(32)29(14-26-20)13-17(30)23-6-3-5-18(31)27-9-11-28(12-10-27)22-24-7-4-8-25-22/h4,7-8,14H,3,5-6,9-13H2,1-2H3,(H,23,30)
InChIKeyRGBNNBXXRCHQSH-UHFFFAOYSA-N
MW469.57 g/mol
LogP1.11
Rot. Bonds7

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide (PubChem CID 3237672) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide
PubChem CID3237672
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide
SMILESCc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C
InChIInChI=1S/C22H27N7O3S/c1-15-16(2)33-20-19(15)21(32)29(14-26-20)13-17(30)23-6-3-5-18(31)27-9-11-28(12-10-27)22-24-7-4-8-25-22/h4,7-8,14H,3,5-6,9-13H2,1-2H3,(H,23,30)
InChIKeyRGBNNBXXRCHQSH-UHFFFAOYSA-N
XLogP1.11
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide (CID 3237672) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide is Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide?
The InChIKey is RGBNNBXXRCHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-15-16(2)33-20-19(15)21(32)29(14-26-20)13-17(30)23-6-3-5-18(31)27-9-11-28(12-10-27)22-24-7-4-8-25-22/h4,7-8,14H,3,5-6,9-13H2,1-2H3,(H,23,30).
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]acetamide is sourced from PubChem (CID 3237672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).