4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide

C22H24N6O2S2 — CID 134303293

IUPAC4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCC(C)Sc1ccccc1CNc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C22H24N6O2S2/c1-14(2)31-19-6-4-3-5-15(19)13-25-21-20-18(26-22(23)27-21)11-12-28(20)16-7-9-17(10-8-16)32(24,29)30/h3-12,14H,13H2,1-2H3,(H2,24,29,30)(H3,23,25,26,27)
InChIKeyIWFDKSFLUDFWSM-UHFFFAOYSA-N
MW468.61 g/mol
LogP3.76
Rot. Bonds7

About 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide

4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide (PubChem CID 134303293) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide
PubChem CID134303293
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide
SMILESCC(C)Sc1ccccc1CNc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12
InChIInChI=1S/C22H24N6O2S2/c1-14(2)31-19-6-4-3-5-15(19)13-25-21-20-18(26-22(23)27-21)11-12-28(20)16-7-9-17(10-8-16)32(24,29)30/h3-12,14H,13H2,1-2H3,(H2,24,29,30)(H3,23,25,26,27)
InChIKeyIWFDKSFLUDFWSM-UHFFFAOYSA-N
XLogP3.76
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 140936160
4-(5-phenyl-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl)benzenesulfonamide
CID 10362067
4-[(2-ethylphenyl)methylamino]-3-fluorobenzenesulfonamide
CID 64693654
4-[5-[(E)-pent-2-en-3-yl]-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl]benzenesulfonamide
CID 142901404
4-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 82899590
5-bromo-4-N-[(2-ethylphenyl)methyl]pyrimidine-2,4-diamine
CID 80844137
4-[3-(difluoromethyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67743721
4-[[5-methyl-4-[[6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]methyl]benzenesulfonamide
CID 159269538
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
4-(benzotriazol-2-yl)benzenesulfonamide
CID 121010064
4-[2-(6-methylheptan-3-yl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 143009184
4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
CID 110545273

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide (CID 134303293) is 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide is CC(C)Sc1ccccc1CNc1nc(N)nc2ccn(-c3ccc(S(N)(=O)=O)cc3)c12.
What is the InChIKey of 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is IWFDKSFLUDFWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S2/c1-14(2)31-19-6-4-3-5-15(19)13-25-21-20-18(26-22(23)27-21)11-12-28(20)16-7-9-17(10-8-16)32(24,29)30/h3-12,14H,13H2,1-2H3,(H2,24,29,30)(H3,23,25,26,27).
What are the key properties of 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide?
4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 468.61 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-[(2-propan-2-ylsulfanylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 134303293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).