4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride

C11H17ClN6O3S — CID 178174069

IUPAC4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)N1CCCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C11H16N6O3S.ClH/c12-21(19,20)17-3-1-2-16(4-5-17)11-8-6-9(18)15-10(8)13-7-14-11;/h7H,1-6H2,(H2,12,19,20)(H,13,14,15,18);1H
InChIKeyPMGQMRBTTVZCDY-UHFFFAOYSA-N
MW348.82 g/mol
LogP-0.89
Rot. Bonds2

About 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride

4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride (PubChem CID 178174069) has the molecular formula C11H17ClN6O3S and a molecular weight of 348.82 g/mol. Its IUPAC name is 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride
PubChem CID178174069
Molecular FormulaC11H17ClN6O3S
Molecular Weight348.82 g/mol
Exact Mass348.08
IUPAC Name4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)N1CCCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C11H16N6O3S.ClH/c12-21(19,20)17-3-1-2-16(4-5-17)11-8-6-9(18)15-10(8)13-7-14-11;/h7H,1-6H2,(H2,12,19,20)(H,13,14,15,18);1H
InChIKeyPMGQMRBTTVZCDY-UHFFFAOYSA-N
XLogP-0.89
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride with MolForge

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Related Compounds

6-oxo-4-[4-(sulfamoylamino)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174084
6-oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174058
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
CID 156824065
methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 159465308
4-(4-methylsulfonylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56889018
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 156824066
3-methyl-2-oxo-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
CID 169003402
7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
CID 165435618
4-ethyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 126618268
4-propan-2-yl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 122696588
4-(azetidin-1-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122462502
4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 59322381

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride?
The IUPAC name of 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride (CID 178174069) is 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride?
The canonical SMILES for 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride is Cl.NS(=O)(=O)N1CCCN(c2ncnc3c2CC(=O)N3)CC1.
What is the InChIKey of 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride?
The InChIKey is PMGQMRBTTVZCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3S.ClH/c12-21(19,20)17-3-1-2-16(4-5-17)11-8-6-9(18)15-10(8)13-7-14-11;/h7H,1-6H2,(H2,12,19,20)(H,13,14,15,18);1H.
What are the key properties of 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride?
4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride has a molecular weight of 348.82 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 178174069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).