(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol

C19H26N6O — CID 171713810

IUPAC(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
SMILES[2H]C([2H])([2H])C([2H])(n1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21)C([2H])([2H])[2H]
InChIInChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1/i2D3,3D3,13D
InChIKeyBTIHMVBBUGXLCJ-UZFSFWIHSA-N
MW361.50 g/mol
LogP3.20
Rot. Bonds10

About (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol

(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol (PubChem CID 171713810) has the molecular formula C19H26N6O and a molecular weight of 361.50 g/mol. Its IUPAC name is (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
PubChem CID171713810
Molecular FormulaC19H26N6O
Molecular Weight361.50 g/mol
Exact Mass361.26
IUPAC Name(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol
SMILES[2H]C([2H])([2H])C([2H])(n1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21)C([2H])([2H])[2H]
InChIInChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1/i2D3,3D3,13D
InChIKeyBTIHMVBBUGXLCJ-UZFSFWIHSA-N
XLogP3.20
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol (CID 171713810) is (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol is [2H]C([2H])([2H])C([2H])(n1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21)C([2H])([2H])[2H].
What is the InChIKey of (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol?
The InChIKey is BTIHMVBBUGXLCJ-UZFSFWIHSA-N. The full InChI is InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1/i2D3,3D3,13D.
What are the key properties of (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol has a molecular weight of 361.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(benzylamino)-9-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 171713810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).