1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

C18H19N7O2S — CID 122470546

IUPAC1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)=O)c3)nc3ccsc23)C1
InChIInChI=1S/C18H19N7O2S/c1-3-15(27)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11(2)26/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,19,21,22,23)
InChIKeyAXBJDZJCRUROSK-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.35
Rot. Bonds6

About 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122470546) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID122470546
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)=O)c3)nc3ccsc23)C1
InChIInChI=1S/C18H19N7O2S/c1-3-15(27)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11(2)26/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,19,21,22,23)
InChIKeyAXBJDZJCRUROSK-UHFFFAOYSA-N
XLogP2.35
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122470546) is 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CNc2nc(Nc3cnn(C(C)=O)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is AXBJDZJCRUROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-3-15(27)24-8-12(9-24)6-19-17-16-14(4-5-28-16)22-18(23-17)21-13-7-20-25(10-13)11(2)26/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,19,21,22,23).
What are the key properties of 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 397.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[(1-acetylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).