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

C22H24N6O2S2 — CID 140936160

IUPAC4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)Sc1ccccc1CNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12
InChIInChI=1S/C22H24N6O2S2/c1-14(2)31-19-6-4-3-5-15(19)13-25-21-20-18(11-12-24-20)27-22(28-21)26-16-7-9-17(10-8-16)32(23,29)30/h3-12,14,24H,13H2,1-2H3,(H2,23,29,30)(H2,25,26,27,28)
InChIKeyUCYAHFONPZRGAE-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.46
Rot. Bonds8

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

4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 140936160) has the molecular formula C22H24N6O2S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID140936160
Molecular FormulaC22H24N6O2S2
Molecular Weight468.61 g/mol
Exact Mass468.14
IUPAC Name4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)Sc1ccccc1CNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12
InChIInChI=1S/C22H24N6O2S2/c1-14(2)31-19-6-4-3-5-15(19)13-25-21-20-18(11-12-24-20)27-22(28-21)26-16-7-9-17(10-8-16)32(23,29)30/h3-12,14,24H,13H2,1-2H3,(H2,23,29,30)(H2,25,26,27,28)
InChIKeyUCYAHFONPZRGAE-UHFFFAOYSA-N
XLogP4.46
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide (CID 140936160) is 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)Sc1ccccc1CNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2cc[nH]c12.
What is the InChIKey of 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UCYAHFONPZRGAE-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(11-12-24-20)27-22(28-21)26-16-7-9-17(10-8-16)32(23,29)30/h3-12,14,24H,13H2,1-2H3,(H2,23,29,30)(H2,25,26,27,28).
What are the key properties of 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 468.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-propan-2-ylsulfanylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 140936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).