1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C17H21N7OS — CID 134272362

IUPAC1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3ccsc23)C1
InChIInChI=1S/C17H21N7OS/c1-11(25)24-6-3-4-12(10-24)19-16-15-14(5-7-26-15)21-17(22-16)20-13-8-18-23(2)9-13/h5,7-9,12H,3-4,6,10H2,1-2H3,(H2,19,20,21,22)/t12-/m1/s1
InChIKeyWHNWDAUGSBXYJY-GFCCVEGCSA-N
MW371.47 g/mol
LogP2.59
Rot. Bonds4

About 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 134272362) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID134272362
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC Name1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3ccsc23)C1
InChIInChI=1S/C17H21N7OS/c1-11(25)24-6-3-4-12(10-24)19-16-15-14(5-7-26-15)21-17(22-16)20-13-8-18-23(2)9-13/h5,7-9,12H,3-4,6,10H2,1-2H3,(H2,19,20,21,22)/t12-/m1/s1
InChIKeyWHNWDAUGSBXYJY-GFCCVEGCSA-N
XLogP2.59
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 134272362) is 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is WHNWDAUGSBXYJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N7OS/c1-11(25)24-6-3-4-12(10-24)19-16-15-14(5-7-26-15)21-17(22-16)20-13-8-18-23(2)9-13/h5,7-9,12H,3-4,6,10H2,1-2H3,(H2,19,20,21,22)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 371.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 134272362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).