4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride

C32H47Cl2N15O5S2 — CID 159301238

IUPAC4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride
SMILESClc1ncnc2c1CN=C2.NS(=O)(=O)NCCC1CCN(c2ncnc3c2CN=C3)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.O=c1[nH]cnc2c1CN=C2.[Cl-]
InChIInChI=1S/C13H20N6O2S.C7H17N3O2S.C6H4ClN3.C6H5N3O.ClH/c14-22(20,21)18-4-1-10-2-5-19(6-3-10)13-11-7-15-8-12(11)16-9-17-13;8-13(11,12)10-6-3-7-1-4-9-5-2-7;7-6-4-1-8-2-5(4)9-3-10-6;10-6-4-1-7-2-5(4)8-3-9-6;/h8-10,18H,1-7H2,(H2,14,20,21);7,9-10H,1-6H2,(H2,8,11,12);2-3H,1H2;2-3H,1H2,(H,8,9,10);1H
InChIKeyBTBILPZDGRAVFV-UHFFFAOYSA-N
MW856.87 g/mol
LogP-4.28
Rot. Bonds9

About 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride

4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride (PubChem CID 159301238) has the molecular formula C32H47Cl2N15O5S2 and a molecular weight of 856.87 g/mol. Its IUPAC name is 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride.

Molecular Properties

Compound Name4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride
PubChem CID159301238
Molecular FormulaC32H47Cl2N15O5S2
Molecular Weight856.87 g/mol
Exact Mass855.27
IUPAC Name4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride
SMILESClc1ncnc2c1CN=C2.NS(=O)(=O)NCCC1CCN(c2ncnc3c2CN=C3)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.O=c1[nH]cnc2c1CN=C2.[Cl-]
InChIInChI=1S/C13H20N6O2S.C7H17N3O2S.C6H4ClN3.C6H5N3O.ClH/c14-22(20,21)18-4-1-10-2-5-19(6-3-10)13-11-7-15-8-12(11)16-9-17-13;8-13(11,12)10-6-3-7-1-4-9-5-2-7;7-6-4-1-8-2-5(4)9-3-10-6;10-6-4-1-7-2-5(4)8-3-9-6;/h8-10,18H,1-7H2,(H2,14,20,21);7,9-10H,1-6H2,(H2,8,11,12);2-3H,1H2;2-3H,1H2,(H,8,9,10);1H
InChIKeyBTBILPZDGRAVFV-UHFFFAOYSA-N
XLogP-4.28
TPSA298.62 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.87
LogP ≤ 5-4.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride with MolForge

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Related Compounds

1,3-dimethyl-2-oxo-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-4H-pyrimido[4,5-d]pyrimidine;hydrochloride
CID 169003395
3-methyl-2-oxo-5-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-1,4-dihydropyrimido[4,5-d]pyrimidine;hydrochloride
CID 169003402
5-amino-4-[4-[2-(methylamino)ethyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136978310
6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinazoline
CID 159739862
7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline
CID 54583395
4-phenyl-6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidine
CID 134145904
4-(2-fluorophenyl)-6-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidine
CID 134148683
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
1-methyl-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyridine
CID 155100110
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
6-oxo-4-[4-(sulfamoylamino)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174084
5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136978058

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride?
The IUPAC name of 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride (CID 159301238) is 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride.
What is the SMILES notation for 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride?
The canonical SMILES for 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride is Clc1ncnc2c1CN=C2.NS(=O)(=O)NCCC1CCN(c2ncnc3c2CN=C3)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.O=c1[nH]cnc2c1CN=C2.[Cl-].
What is the InChIKey of 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride?
The InChIKey is BTBILPZDGRAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S.C7H17N3O2S.C6H4ClN3.C6H5N3O.ClH/c14-22(20,21)18-4-1-10-2-5-19(6-3-10)13-11-7-15-8-12(11)16-9-17-13;8-13(11,12)10-6-3-7-1-4-9-5-2-7;7-6-4-1-8-2-5(4)9-3-10-6;10-6-4-1-7-2-5(4)8-3-9-6;/h8-10,18H,1-7H2,(H2,14,20,21);7,9-10H,1-6H2,(H2,8,11,12);2-3H,1H2;2-3H,1H2,(H,8,9,10);1H.
What are the key properties of 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride?
4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride has a molecular weight of 856.87 g/mol, XLogP of -4.28, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5H-pyrrolo[3,4-d]pyrimidine;3,5-dihydropyrrolo[3,4-d]pyrimidin-4-one;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]-5H-pyrrolo[3,4-d]pyrimidine;chloride is sourced from PubChem (CID 159301238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).