4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine

C17H20N6OS — CID 162638871

IUPAC4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCc3nc(C4CCOCC4)nn3CC2)c2ccsc2n1
InChIInChI=1S/C17H20N6OS/c1-5-22(16-13-4-10-25-17(13)19-11-18-16)6-7-23-14(1)20-15(21-23)12-2-8-24-9-3-12/h4,10-12H,1-3,5-9H2
InChIKeyDVGVDWQBSRPUMY-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.24
Rot. Bonds2

About 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine

4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine (PubChem CID 162638871) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine
PubChem CID162638871
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCc3nc(C4CCOCC4)nn3CC2)c2ccsc2n1
InChIInChI=1S/C17H20N6OS/c1-5-22(16-13-4-10-25-17(13)19-11-18-16)6-7-23-14(1)20-15(21-23)12-2-8-24-9-3-12/h4,10-12H,1-3,5-9H2
InChIKeyDVGVDWQBSRPUMY-UHFFFAOYSA-N
XLogP2.24
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine with MolForge

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Related Compounds

4-thieno[2,3-d]pyrimidin-4-ylmorpholine
CID 2457329
7-(7-methylpurin-2-yl)-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162638153
4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)thieno[2,3-d]pyrimidine
CID 157019262
N-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)morpholine-4-carboxamide
CID 139021545
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
4-(4-pyrrol-1-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 56822117
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-4-carboxamide
CID 2098585
7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162627555
4-[4-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine;hydroiodide
CID 166334014
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
4-[3-(chloromethyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390055

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine (CID 162638871) is 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine is c1nc(N2CCc3nc(C4CCOCC4)nn3CC2)c2ccsc2n1.
What is the InChIKey of 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine?
The InChIKey is DVGVDWQBSRPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-5-22(16-13-4-10-25-17(13)19-11-18-16)6-7-23-14(1)20-15(21-23)12-2-8-24-9-3-12/h4,10-12H,1-3,5-9H2.
What are the key properties of 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine?
4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine has a molecular weight of 356.46 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 162638871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).