1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol

C21H33N5OS — CID 166184213

IUPAC1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(CC(C)(C)O)CC3)c2c1C
InChIInChI=1S/C21H33N5OS/c1-15-16(2)28-20-18(15)19(22-17(23-20)13-24-7-5-6-8-24)26-11-9-25(10-12-26)14-21(3,4)27/h27H,5-14H2,1-4H3
InChIKeyHSPYRADUSGQXKR-UHFFFAOYSA-N
MW403.60 g/mol
LogP2.80
Rot. Bonds5

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

1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 166184213) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID166184213
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1sc2nc(CN3CCCC3)nc(N3CCN(CC(C)(C)O)CC3)c2c1C
InChIInChI=1S/C21H33N5OS/c1-15-16(2)28-20-18(15)19(22-17(23-20)13-24-7-5-6-8-24)26-11-9-25(10-12-26)14-21(3,4)27/h27H,5-14H2,1-4H3
InChIKeyHSPYRADUSGQXKR-UHFFFAOYSA-N
XLogP2.80
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
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
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-4-(4-thiophen-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 167753965
2-[1-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]-3-hydroxyazetidin-3-yl]acetonitrile
CID 133497776
[4-[5,6-dimethyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2446392
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-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 43069761
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-[[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 43069716
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766
1-[4-[5,6-dimethyl-2-[(4-methylpiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 24661914
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 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is Cc1sc2nc(CN3CCCC3)nc(N3CCN(CC(C)(C)O)CC3)c2c1C.
What is the InChIKey of 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is HSPYRADUSGQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-15-16(2)28-20-18(15)19(22-17(23-20)13-24-7-5-6-8-24)26-11-9-25(10-12-26)14-21(3,4)27/h27H,5-14H2,1-4H3.
What are the key properties of 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 403.60 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 166184213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).