2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile

C18H16N6OS — CID 90296701

IUPAC2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESC=CC(=C)Nc1nc(-c2cnn(C3(CC#N)COC3)c2)c2sccc2n1
InChIInChI=1S/C18H16N6OS/c1-3-12(2)21-17-22-14-4-7-26-16(14)15(23-17)13-8-20-24(9-13)18(5-6-19)10-25-11-18/h3-4,7-9H,1-2,5,10-11H2,(H,21,22,23)
InChIKeyHXWLZHGXFISASD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.31
Rot. Bonds6

About 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile

2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile (PubChem CID 90296701) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
PubChem CID90296701
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESC=CC(=C)Nc1nc(-c2cnn(C3(CC#N)COC3)c2)c2sccc2n1
InChIInChI=1S/C18H16N6OS/c1-3-12(2)21-17-22-14-4-7-26-16(14)15(23-17)13-8-20-24(9-13)18(5-6-19)10-25-11-18/h3-4,7-9H,1-2,5,10-11H2,(H,21,22,23)
InChIKeyHXWLZHGXFISASD-UHFFFAOYSA-N
XLogP3.31
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile (CID 90296701) is 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile is C=CC(=C)Nc1nc(-c2cnn(C3(CC#N)COC3)c2)c2sccc2n1.
What is the InChIKey of 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The InChIKey is HXWLZHGXFISASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-3-12(2)21-17-22-14-4-7-26-16(14)15(23-17)13-8-20-24(9-13)18(5-6-19)10-25-11-18/h3-4,7-9H,1-2,5,10-11H2,(H,21,22,23).
What are the key properties of 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile?
2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile has a molecular weight of 364.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(buta-1,3-dien-2-ylamino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]oxetan-3-yl]acetonitrile is sourced from PubChem (CID 90296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).