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

C21H28N4O2S — CID 133353191

IUPAC1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCc1ccc(C(C)(O)CNc2nc(CN3CCCC3)nc3sc(C)c(C)c23)o1
InChIInChI=1S/C21H28N4O2S/c1-13-7-8-16(27-13)21(4,26)12-22-19-18-14(2)15(3)28-20(18)24-17(23-19)11-25-9-5-6-10-25/h7-8,26H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyPLQMBSVLHYNMIB-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.12
Rot. Bonds6

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

1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol (PubChem CID 133353191) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
PubChem CID133353191
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol
SMILESCc1ccc(C(C)(O)CNc2nc(CN3CCCC3)nc3sc(C)c(C)c23)o1
InChIInChI=1S/C21H28N4O2S/c1-13-7-8-16(27-13)21(4,26)12-22-19-18-14(2)15(3)28-20(18)24-17(23-19)11-25-9-5-6-10-25/h7-8,26H,5-6,9-12H2,1-4H3,(H,22,23,24)
InChIKeyPLQMBSVLHYNMIB-UHFFFAOYSA-N
XLogP4.12
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(furan-2-yl)propan-2-ol
CID 133323711
(2R)-4-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,1,1-trifluoro-2-(5-methylfuran-2-yl)butan-2-ol
CID 30592024
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133271867
5,6-dimethyl-N-(2-methyl-2-piperidin-1-ylpropyl)-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 18083464
5,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133495578
5,6-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 43025714
N-[4-[2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]acetamide
CID 133288002
4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
CID 133314294
N-(1,3-benzodioxol-5-yl)-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 17497375
5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)-N-[2-(triazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 133449330
5,6-dimethyl-N-(2-morpholin-4-ylethyl)-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 18074902
N-[2-[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 24661933

Frequently Asked Questions

What is the IUPAC name of 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The IUPAC name of 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol (CID 133353191) is 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol.
What is the SMILES notation for 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The canonical SMILES for 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol is Cc1ccc(C(C)(O)CNc2nc(CN3CCCC3)nc3sc(C)c(C)c23)o1.
What is the InChIKey of 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
The InChIKey is PLQMBSVLHYNMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13-7-8-16(27-13)21(4,26)12-22-19-18-14(2)15(3)28-20(18)24-17(23-19)11-25-9-5-6-10-25/h7-8,26H,5-6,9-12H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol?
1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol has a molecular weight of 400.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-(5-methylfuran-2-yl)propan-2-ol is sourced from PubChem (CID 133353191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).