[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C17H20N6OS — CID 51120567

IUPAC[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1nc(N2CCCN(C(=O)c3ccsc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H20N6OS/c1-12-19-15-14(10-18-21(15)2)16(20-12)22-5-3-6-23(8-7-22)17(24)13-4-9-25-11-13/h4,9-11H,3,5-8H2,1-2H3
InChIKeyUCISQHFKJMVSIJ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.09
Rot. Bonds2

About [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 51120567) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID51120567
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESCc1nc(N2CCCN(C(=O)c3ccsc3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H20N6OS/c1-12-19-15-14(10-18-21(15)2)16(20-12)22-5-3-6-23(8-7-22)17(24)13-4-9-25-11-13/h4,9-11H,3,5-8H2,1-2H3
InChIKeyUCISQHFKJMVSIJ-UHFFFAOYSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[4-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 36252958
[4-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 53502048
[4-(1,6-Dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 53531890
6-ethyl-1-methyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56882894
(4-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)(thiophen-3-yl)methanone
CID 76150605
6-[(diethylamino)methyl]-N-(3-thienylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56749563
Thiophen-3-yl-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]methanone
CID 60521199
[4-[7,8-Dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 133368064
N-(2-(4-(azepan-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)thiophene-2-carboxamide
CID 42099790
4-(4-Methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrazolo[5,4-d]pyrimidine
CID 60092990
(2,5-Dichlorothiophen-3-yl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 16617375
2-[[2-[4-(1-Methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 16618413

Frequently Asked Questions

What is the IUPAC name of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 51120567) is [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is Cc1nc(N2CCCN(C(=O)c3ccsc3)CC2)c2cnn(C)c2n1.
What is the InChIKey of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is UCISQHFKJMVSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-12-19-15-14(10-18-21(15)2)16(20-12)22-5-3-6-23(8-7-22)17(24)13-4-9-25-11-13/h4,9-11H,3,5-8H2,1-2H3.
What are the key properties of [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 356.46 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 51120567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).