2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione

C25H29N5O3S — CID 30145042

IUPAC2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1sc2nc(CN3CCN(CCCCN4C(=O)c5ccccc5C4=O)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H29N5O3S/c1-16-17(2)34-23-21(16)22(31)26-20(27-23)15-29-13-11-28(12-14-29)9-5-6-10-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,26,27,31)
InChIKeyNIGUGANRUFTNDY-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 30145042) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID30145042
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCc1sc2nc(CN3CCN(CCCCN4C(=O)c5ccccc5C4=O)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C25H29N5O3S/c1-16-17(2)34-23-21(16)22(31)26-20(27-23)15-29-13-11-28(12-14-29)9-5-6-10-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,26,27,31)
InChIKeyNIGUGANRUFTNDY-UHFFFAOYSA-N
XLogP2.80
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione (CID 30145042) is 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione is Cc1sc2nc(CN3CCN(CCCCN4C(=O)c5ccccc5C4=O)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is NIGUGANRUFTNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16-17(2)34-23-21(16)22(31)26-20(27-23)15-29-13-11-28(12-14-29)9-5-6-10-30-24(32)18-7-3-4-8-19(18)25(30)33/h3-4,7-8H,5-6,9-15H2,1-2H3,(H,26,27,31).
What are the key properties of 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 479.61 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 30145042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).