[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C15H16N6OS — CID 51087667

IUPAC[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C15H16N6OS/c22-15(11-2-7-23-8-11)21-4-1-3-20(5-6-21)14-12-13(17-9-16-12)18-10-19-14/h2,7-10H,1,3-6H2,(H,16,17,18,19)
InChIKeyYKGKAUAPCXJQJG-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.77
Rot. Bonds2

About [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 51087667) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID51087667
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C15H16N6OS/c22-15(11-2-7-23-8-11)21-4-1-3-20(5-6-21)14-12-13(17-9-16-12)18-10-19-14/h2,7-10H,1,3-6H2,(H,16,17,18,19)
InChIKeyYKGKAUAPCXJQJG-UHFFFAOYSA-N
XLogP1.77
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 133499116
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
(5-methyl-1,3-oxazol-4-yl)-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
CID 118779921
(2-methyloxolan-2-yl)-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 138381499
1-benzofuran-2-yl-[4-(7H-purin-6-yl)piperazin-1-yl]methanone
CID 42535118
6-(1,4-diazepan-1-yl)-7H-purine
CID 3702788
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
2-[4-(7H-purin-6-yl)piperazin-1-yl]pyridine-3-carboxamide
CID 134697631
6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine
CID 23605644
6-(4-benzyl-1,4-diazepan-1-yl)-7H-purine
CID 44776748
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891

Frequently Asked Questions

What is the IUPAC name of [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 51087667) is [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is YKGKAUAPCXJQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c22-15(11-2-7-23-8-11)21-4-1-3-20(5-6-21)14-12-13(17-9-16-12)18-10-19-14/h2,7-10H,1,3-6H2,(H,16,17,18,19).
What are the key properties of [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 328.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 51087667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).