4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide

C18H25N7O3S — CID 118736158

IUPAC4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O3S/c1-4-12(9-26)22-18-23-16(15-17(24-18)25(10-20-15)11(2)3)21-13-5-7-14(8-6-13)29(19,27)28/h5-8,10-12,26H,4,9H2,1-3H3,(H2,19,27,28)(H2,21,22,23,24)/t12-/m1/s1
InChIKeyMTPYRTNMXAIWMY-GFCCVEGCSA-N
MW419.51 g/mol
LogP1.98
Rot. Bonds8

About 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide

4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide (PubChem CID 118736158) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide
PubChem CID118736158
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O3S/c1-4-12(9-26)22-18-23-16(15-17(24-18)25(10-20-15)11(2)3)21-13-5-7-14(8-6-13)29(19,27)28/h5-8,10-12,26H,4,9H2,1-3H3,(H2,19,27,28)(H2,21,22,23,24)/t12-/m1/s1
InChIKeyMTPYRTNMXAIWMY-GFCCVEGCSA-N
XLogP1.98
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide (CID 118736158) is 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide?
The InChIKey is MTPYRTNMXAIWMY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-4-12(9-26)22-18-23-16(15-17(24-18)25(10-20-15)11(2)3)21-13-5-7-14(8-6-13)29(19,27)28/h5-8,10-12,26H,4,9H2,1-3H3,(H2,19,27,28)(H2,21,22,23,24)/t12-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide?
4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118736158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).