(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol

C20H29N7O — CID 10339936

IUPAC(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCCC(O)[C@@H](CC)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H29N7O/c1-5-15(16(28)6-2)24-20-25-18(22-11-14-9-7-8-10-21-14)17-19(26-20)27(12-23-17)13(3)4/h7-10,12-13,15-16,28H,5-6,11H2,1-4H3,(H2,22,24,25,26)/t15-,16?/m1/s1
InChIKeyDXWFIHMYKMOOAL-AAFJCEBUSA-N
MW383.50 g/mol
LogP3.38
Rot. Bonds9

About (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol

(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol (PubChem CID 10339936) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol.

Molecular Properties

Compound Name(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
PubChem CID10339936
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol
SMILESCCC(O)[C@@H](CC)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H29N7O/c1-5-15(16(28)6-2)24-20-25-18(22-11-14-9-7-8-10-21-14)17-19(26-20)27(12-23-17)13(3)4/h7-10,12-13,15-16,28H,5-6,11H2,1-4H3,(H2,22,24,25,26)/t15-,16?/m1/s1
InChIKeyDXWFIHMYKMOOAL-AAFJCEBUSA-N
XLogP3.38
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The IUPAC name of (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol (CID 10339936) is (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol.
What is the SMILES notation for (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The canonical SMILES for (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol is CCC(O)[C@@H](CC)Nc1nc(NCc2ccccn2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
The InChIKey is DXWFIHMYKMOOAL-AAFJCEBUSA-N. The full InChI is InChI=1S/C20H29N7O/c1-5-15(16(28)6-2)24-20-25-18(22-11-14-9-7-8-10-21-14)17-19(26-20)27(12-23-17)13(3)4/h7-10,12-13,15-16,28H,5-6,11H2,1-4H3,(H2,22,24,25,26)/t15-,16?/m1/s1.
What are the key properties of (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol?
(4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol has a molecular weight of 383.50 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[9-propan-2-yl-6-(pyridin-2-ylmethylamino)purin-2-yl]amino]hexan-3-ol is sourced from PubChem (CID 10339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).