4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine

C21H28N6OS — CID 133281925

IUPAC4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCOC(Cn4cccn4)C3)c2c1C
InChIInChI=1S/C21H28N6OS/c1-15-16(2)29-21-19(15)20(23-18(24-21)14-25-7-3-4-8-25)26-10-11-28-17(12-26)13-27-9-5-6-22-27/h5-6,9,17H,3-4,7-8,10-14H2,1-2H3
InChIKeyILTKFSRCQPUCSY-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.01
Rot. Bonds5

About 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine

4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine (PubChem CID 133281925) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
PubChem CID133281925
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCOC(Cn4cccn4)C3)c2c1C
InChIInChI=1S/C21H28N6OS/c1-15-16(2)29-21-19(15)20(23-18(24-21)14-25-7-3-4-8-25)26-10-11-28-17(12-26)13-27-9-5-6-22-27/h5-6,9,17H,3-4,7-8,10-14H2,1-2H3
InChIKeyILTKFSRCQPUCSY-UHFFFAOYSA-N
XLogP3.01
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
4-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-thiophen-2-ylmorpholine
CID 133363705
5,6-dimethyl-4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidine
CID 133279981
ethyl 5-methyl-4-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133281940
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 167753965
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766
3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 72903849
5,6-dimethyl-3-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]pyridazine-4-carbonitrile
CID 95281695
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
1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-N-phenylpiperidin-3-amine
CID 133363210
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
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776

Frequently Asked Questions

What is the IUPAC name of 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine?
The IUPAC name of 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine (CID 133281925) is 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine.
What is the SMILES notation for 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine?
The canonical SMILES for 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine is Cc1sc2nc(CN3CCCC3)nc(N3CCOC(Cn4cccn4)C3)c2c1C.
What is the InChIKey of 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine?
The InChIKey is ILTKFSRCQPUCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-15-16(2)29-21-19(15)20(23-18(24-21)14-25-7-3-4-8-25)26-10-11-28-17(12-26)13-27-9-5-6-22-27/h5-6,9,17H,3-4,7-8,10-14H2,1-2H3.
What are the key properties of 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine?
4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine has a molecular weight of 412.56 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)morpholine is sourced from PubChem (CID 133281925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).