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

C18H21N7OS — CID 122470534

IUPAC1-[3-[[[2-[(1-ethylpyrazol-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(CC)c3)nc3ccsc23)C1
InChIInChI=1S/C18H21N7OS/c1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23)
InChIKeyBPMSJEDSWHOYKI-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.71
Rot. Bonds7

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

1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 122470534) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[3-[[[2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID122470534
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name1-[3-[[[2-[(1-ethylpyrazol-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(CC)c3)nc3ccsc23)C1
InChIInChI=1S/C18H21N7OS/c1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23)
InChIKeyBPMSJEDSWHOYKI-UHFFFAOYSA-N
XLogP2.71
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-ethylpyrazol-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-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one (CID 122470534) is 1-[3-[[[2-[(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-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(CC)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is BPMSJEDSWHOYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-3-15(26)24-9-12(10-24)7-19-17-16-14(5-6-27-16)22-18(23-17)21-13-8-20-25(4-2)11-13/h3,5-6,8,11-12H,1,4,7,9-10H2,2H3,(H2,19,21,22,23).
What are the key properties of 1-[3-[[[2-[(1-ethylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[[2-[(1-ethylpyrazol-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 383.48 g/mol, XLogP of 2.71, 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-ethylpyrazol-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 122470534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).