1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine

C16H15F3N6O2S — CID 167877508

IUPAC1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3nc[nH]c23)Cc2ccccc21
InChIInChI=1S/C16H15F3N6O2S/c1-28(26,27)25-7-6-24(8-10-4-2-3-5-11(10)25)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h2-5,9H,6-8H2,1H3,(H,20,21,22,23)
InChIKeyVRVRTCAMHXYNBA-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.16
Rot. Bonds2

About 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine

1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 167877508) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID167877508
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCS(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3nc[nH]c23)Cc2ccccc21
InChIInChI=1S/C16H15F3N6O2S/c1-28(26,27)25-7-6-24(8-10-4-2-3-5-11(10)25)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h2-5,9H,6-8H2,1H3,(H,20,21,22,23)
InChIKeyVRVRTCAMHXYNBA-UHFFFAOYSA-N
XLogP2.16
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
6-(4-pyridazin-3-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 119049633
6-(4-pyridazin-3-yl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 131963286
6-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119049699
6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2-(trifluoromethyl)-7H-purine
CID 119041060
7-[2-(trifluoromethyl)-7H-purin-6-yl]-1-oxa-7-azaspiro[3.5]nonane
CID 138992024
2-(2-chloro-7H-purin-6-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 104787339
6-(2-propan-2-ylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167984508
4-(2-chloro-7H-purin-6-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 146153091
6-(2-propylpiperazin-1-yl)-2-(trifluoromethyl)-7H-purine
CID 167822538
6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-methyl-7H-purin-2-amine
CID 114783590
4-[2-(trifluoromethyl)-7H-purin-6-yl]-1,8-dioxa-4-azaspiro[5.5]undecane
CID 138999119

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 167877508) is 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine is CS(=O)(=O)N1CCN(c2nc(C(F)(F)F)nc3nc[nH]c23)Cc2ccccc21.
What is the InChIKey of 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is VRVRTCAMHXYNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-28(26,27)25-7-6-24(8-10-4-2-3-5-11(10)25)14-12-13(21-9-20-12)22-15(23-14)16(17,18)19/h2-5,9H,6-8H2,1H3,(H,20,21,22,23).
What are the key properties of 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine?
1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 412.40 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[2-(trifluoromethyl)-7H-purin-6-yl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 167877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).