[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

C16H17N9OS — CID 138378235

IUPAC[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESNc1nc(N2CCCN(C(=O)c3cn4ccsc4n3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N9OS/c17-15-21-12-11(18-9-19-12)13(22-15)23-2-1-3-24(5-4-23)14(26)10-8-25-6-7-27-16(25)20-10/h6-9H,1-5H2,(H3,17,18,19,21,22)
InChIKeyPSZFHWKDPQCJOS-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.00
Rot. Bonds2

About [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone

[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (PubChem CID 138378235) has the molecular formula C16H17N9OS and a molecular weight of 383.44 g/mol. Its IUPAC name is [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.

Molecular Properties

Compound Name[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
PubChem CID138378235
Molecular FormulaC16H17N9OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
SMILESNc1nc(N2CCCN(C(=O)c3cn4ccsc4n3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N9OS/c17-15-21-12-11(18-9-19-12)13(22-15)23-2-1-3-24(5-4-23)14(26)10-8-25-6-7-27-16(25)20-10/h6-9H,1-5H2,(H3,17,18,19,21,22)
InChIKeyPSZFHWKDPQCJOS-UHFFFAOYSA-N
XLogP1.00
TPSA121.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone with MolForge

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Related Compounds

[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone
CID 39046359
1-[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 166212074
imidazo[2,1-b][1,3]thiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853246
1-(2-amino-7H-purin-6-yl)piperidine-3-carboxamide
CID 115669348
4-hydroxy-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine-4-carboxylic acid
CID 56865263
6-(8-azaspiro[4.5]decan-8-yl)-7H-purin-2-amine
CID 104623737
6-(4-propan-2-ylpiperazin-1-yl)-7H-purin-2-amine
CID 115669377
4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 18465298
1-(2-amino-7H-purin-6-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70763853
[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 51087667
6-(4-methylpiperidin-1-yl)-7H-purin-2-amine
CID 44776716
4-(2-amino-7H-purin-6-yl)piperazine-2,6-dione
CID 114785546

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The IUPAC name of [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone (CID 138378235) is [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone.
What is the SMILES notation for [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The canonical SMILES for [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is Nc1nc(N2CCCN(C(=O)c3cn4ccsc4n3)CC2)c2[nH]cnc2n1.
What is the InChIKey of [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
The InChIKey is PSZFHWKDPQCJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9OS/c17-15-21-12-11(18-9-19-12)13(22-15)23-2-1-3-24(5-4-23)14(26)10-8-25-6-7-27-16(25)20-10/h6-9H,1-5H2,(H3,17,18,19,21,22).
What are the key properties of [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone?
[4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone has a molecular weight of 383.44 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-7H-purin-6-yl)-1,4-diazepan-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone is sourced from PubChem (CID 138378235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).