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

C23H27N7O2 — CID 46912953

IUPAC(2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-18(32)13-31)25-11-16-6-8-17(9-7-16)19-5-3-4-10-24-19/h3-10,14-15,18,31-32H,11-13H2,1-2H3,(H2,25,26,28,29)/t18-/m1/s1
InChIKeyBIUDJFOTQAVFMN-GOSISDBHSA-N
MW433.52 g/mol
LogP2.85
Rot. Bonds9

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

(2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (PubChem CID 46912953) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
PubChem CID46912953
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name(2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21
InChIInChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-18(32)13-31)25-11-16-6-8-17(9-7-16)19-5-3-4-10-24-19/h3-10,14-15,18,31-32H,11-13H2,1-2H3,(H2,25,26,28,29)/t18-/m1/s1
InChIKeyBIUDJFOTQAVFMN-GOSISDBHSA-N
XLogP2.85
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The IUPAC name of (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol (CID 46912953) is (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](O)CO)nc21.
What is the InChIKey of (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
The InChIKey is BIUDJFOTQAVFMN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-15(2)30-14-27-20-21(28-23(29-22(20)30)26-12-18(32)13-31)25-11-16-6-8-17(9-7-16)19-5-3-4-10-24-19/h3-10,14-15,18,31-32H,11-13H2,1-2H3,(H2,25,26,28,29)/t18-/m1/s1.
What are the key properties of (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol?
(2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol has a molecular weight of 433.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 46912953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).