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

C21H22N6OS — CID 133459519

IUPAC5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(Oc3cccc(-n4ccnn4)c3)c2c1C
InChIInChI=1S/C21H22N6OS/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-26-9-3-4-10-26)28-17-7-5-6-16(12-17)27-11-8-22-25-27/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyVQHUFMAWABXHGR-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.28
Rot. Bonds5

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

5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine (PubChem CID 133459519) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine
PubChem CID133459519
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine
SMILESCc1sc2nc(CN3CCCC3)nc(Oc3cccc(-n4ccnn4)c3)c2c1C
InChIInChI=1S/C21H22N6OS/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-26-9-3-4-10-26)28-17-7-5-6-16(12-17)27-11-8-22-25-27/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyVQHUFMAWABXHGR-UHFFFAOYSA-N
XLogP4.28
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[(5,6-dimethyl-4-pyridin-3-yloxythieno[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 4809338
N-[3-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 9112710
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-N-[2-(triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133449330
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133274015
1-[3-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]-1,3-diazinan-2-one
CID 133325045
2-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxy-6-fluorobenzonitrile
CID 133391513
2,5,6-trimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidine
CID 9213194
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
5,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133495578
N,5,6-trimethyl-N-(pyrazin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133307701
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 167753965
4-(2,3-dihydroindol-1-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 4848255

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine (CID 133459519) is 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine is Cc1sc2nc(CN3CCCC3)nc(Oc3cccc(-n4ccnn4)c3)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine?
The InChIKey is VQHUFMAWABXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-26-9-3-4-10-26)28-17-7-5-6-16(12-17)27-11-8-22-25-27/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine?
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine has a molecular weight of 406.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-[3-(triazol-1-yl)phenoxy]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 133459519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).