5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

C21H27N5S2 — CID 167753965

IUPAC5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(c4cccs4)CC3)c2c1C
InChIInChI=1S/C21H27N5S2/c1-15-16(2)28-21-19(15)20(22-17(23-21)14-24-7-3-4-8-24)26-11-9-25(10-12-26)18-6-5-13-27-18/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyRMMGTIXQIDBKHT-UHFFFAOYSA-N
MW413.62 g/mol
LogP4.29
Rot. Bonds4

About 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine

5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 167753965) has the molecular formula C21H27N5S2 and a molecular weight of 413.62 g/mol. Its IUPAC name is 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
PubChem CID167753965
Molecular FormulaC21H27N5S2
Molecular Weight413.62 g/mol
Exact Mass413.17
IUPAC Name5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(c4cccs4)CC3)c2c1C
InChIInChI=1S/C21H27N5S2/c1-15-16(2)28-21-19(15)20(22-17(23-21)14-24-7-3-4-8-24)26-11-9-25(10-12-26)18-6-5-13-27-18/h5-6,13H,3-4,7-12,14H2,1-2H3
InChIKeyRMMGTIXQIDBKHT-UHFFFAOYSA-N
XLogP4.29
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015
1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 166184213
[4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 16558708
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 4848255
5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133279981
4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363705
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776
4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133448648
4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133273599
4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2561349

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine (CID 167753965) is 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is Cc1sc2nc(CN3CCCC3)nc(N3CCN(c4cccs4)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is RMMGTIXQIDBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5S2/c1-15-16(2)28-21-19(15)20(22-17(23-21)14-24-7-3-4-8-24)26-11-9-25(10-12-26)18-6-5-13-27-18/h5-6,13H,3-4,7-12,14H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine?
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 413.62 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 167753965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).