(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol

C22H26N6O2S — CID 46912951

IUPAC(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccsc4)cc3)nc(NC[C@H](O)CO)nc21
InChIInChI=1S/C22H26N6O2S/c1-14(2)28-13-25-19-20(26-22(27-21(19)28)24-10-18(30)11-29)23-9-15-3-5-16(6-4-15)17-7-8-31-12-17/h3-8,12-14,18,29-30H,9-11H2,1-2H3,(H2,23,24,26,27)/t18-/m0/s1
InChIKeyJCUGJCLHFJLHJJ-SFHVURJKSA-N
MW438.56 g/mol
LogP3.51
Rot. Bonds9

About (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol

(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (PubChem CID 46912951) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
PubChem CID46912951
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccsc4)cc3)nc(NC[C@H](O)CO)nc21
InChIInChI=1S/C22H26N6O2S/c1-14(2)28-13-25-19-20(26-22(27-21(19)28)24-10-18(30)11-29)23-9-15-3-5-16(6-4-15)17-7-8-31-12-17/h3-8,12-14,18,29-30H,9-11H2,1-2H3,(H2,23,24,26,27)/t18-/m0/s1
InChIKeyJCUGJCLHFJLHJJ-SFHVURJKSA-N
XLogP3.51
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (CID 46912951) is (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is CC(C)n1cnc2c(NCc3ccc(-c4ccsc4)cc3)nc(NC[C@H](O)CO)nc21.
What is the InChIKey of (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The InChIKey is JCUGJCLHFJLHJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14(2)28-13-25-19-20(26-22(27-21(19)28)24-10-18(30)11-29)23-9-15-3-5-16(6-4-15)17-7-8-31-12-17/h3-8,12-14,18,29-30H,9-11H2,1-2H3,(H2,23,24,26,27)/t18-/m0/s1.
What are the key properties of (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
(2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol has a molecular weight of 438.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[9-propan-2-yl-6-[(4-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 46912951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).