2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol

C23H23N5O3S — CID 67382227

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCc1cccc(CNc2nc(NCCO)nc3sc(C)c(-c4ccc5c(c4)OCO5)c23)n1
InChIInChI=1S/C23H23N5O3S/c1-13-4-3-5-16(26-13)11-25-21-20-19(15-6-7-17-18(10-15)31-12-30-17)14(2)32-22(20)28-23(27-21)24-8-9-29/h3-7,10,29H,8-9,11-12H2,1-2H3,(H2,24,25,27,28)
InChIKeyKTFWEQHNPCTFAH-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.12
Rot. Bonds7

About 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol

2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 67382227) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
PubChem CID67382227
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCc1cccc(CNc2nc(NCCO)nc3sc(C)c(-c4ccc5c(c4)OCO5)c23)n1
InChIInChI=1S/C23H23N5O3S/c1-13-4-3-5-16(26-13)11-25-21-20-19(15-6-7-17-18(10-15)31-12-30-17)14(2)32-22(20)28-23(27-21)24-8-9-29/h3-7,10,29H,8-9,11-12H2,1-2H3,(H2,24,25,27,28)
InChIKeyKTFWEQHNPCTFAH-UHFFFAOYSA-N
XLogP4.12
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 67381861
2-[6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]-5-phenylthieno[2,3-d]pyrimidin-2-yl]ethanol
CID 67382200
2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]ethanol
CID 67381977
2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
CID 67382376
diethyl 2-[5-(4-fluorophenyl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]propanedioate
CID 68622433
2-[[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 67382162
1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)ethanone
CID 68885000
4-(1,3-benzodioxol-5-yl)-2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68885515
2-[6-methyl-5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]propane-1,3-diol
CID 67382100
ethyl 2-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
CID 67381907
2-N,2-N,6-N-trimethyl-4-N-[(6-methyl-2-pyridinyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 80821942
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460065

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol (CID 67382227) is 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is Cc1cccc(CNc2nc(NCCO)nc3sc(C)c(-c4ccc5c(c4)OCO5)c23)n1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is KTFWEQHNPCTFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13-4-3-5-16(26-13)11-25-21-20-19(15-6-7-17-18(10-15)31-12-30-17)14(2)32-22(20)28-23(27-21)24-8-9-29/h3-7,10,29H,8-9,11-12H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol?
2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 449.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-6-methyl-4-[(6-methyl-2-pyridinyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 67382227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).