(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

C23H27N7O — CID 25053130

IUPAC(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
InChIKeyCWYPIRLIVVXCBY-QGZVFWFLSA-N
MW417.52 g/mol
LogP4.40
Rot. Bonds8

About (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol

(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (PubChem CID 25053130) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
PubChem CID25053130
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
InChIKeyCWYPIRLIVVXCBY-QGZVFWFLSA-N
XLogP4.40
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol (CID 25053130) is (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
The InChIKey is CWYPIRLIVVXCBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol has a molecular weight of 417.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-propan-2-yl-6-(4-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25053130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).