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

C18H25N7O — CID 10021108

IUPAC(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
InChIKeyLAJPWWATQVPFEQ-CYBMUJFWSA-N
MW355.45 g/mol
LogP2.60
Rot. Bonds8

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

(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 10021108) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol
PubChem CID10021108
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1
InChIKeyLAJPWWATQVPFEQ-CYBMUJFWSA-N
XLogP2.60
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.60
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-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol (CID 10021108) is (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is LAJPWWATQVPFEQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N7O/c1-4-13(10-26)22-18-23-16(20-9-14-7-5-6-8-19-14)15-17(24-18)25(11-21-15)12(2)3/h5-8,11-13,26H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol has a molecular weight of 355.45 g/mol, XLogP of 2.60, 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-(pyridin-2-ylmethylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 10021108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).