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

C20H23N7OS — CID 122470535

IUPAC1-[3-[[[2-[(1-cyclobutylpyrazol-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(C4CCC4)c3)nc3ccsc23)C1
InChIInChI=1S/C20H23N7OS/c1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15/h2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25)
InChIKeyFQGGIRRFYJGRDB-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.41
Rot. Bonds7

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

1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122470535) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-cyclobutylpyrazol-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-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID122470535
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name1-[3-[[[2-[(1-cyclobutylpyrazol-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(C4CCC4)c3)nc3ccsc23)C1
InChIInChI=1S/C20H23N7OS/c1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15/h2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25)
InChIKeyFQGGIRRFYJGRDB-UHFFFAOYSA-N
XLogP3.41
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[(1-cyclobutylpyrazol-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-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122470535) is 1-[3-[[[2-[(1-cyclobutylpyrazol-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-cyclobutylpyrazol-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-cyclobutylpyrazol-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(C4CCC4)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is FQGGIRRFYJGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-2-17(28)26-10-13(11-26)8-21-19-18-16(6-7-29-18)24-20(25-19)23-14-9-22-27(12-14)15-4-3-5-15/h2,6-7,9,12-13,15H,1,3-5,8,10-11H2,(H2,21,23,24,25).
What are the key properties of 1-[3-[[[2-[(1-cyclobutylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[[2-[(1-cyclobutylpyrazol-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 409.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[(1-cyclobutylpyrazol-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 122470535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).