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

C16H22N8O — CID 71517861

IUPAC(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(8-25)20-16-22-13(21-15-17-6-5-7-18-15)12-14(23-16)24(9-19-12)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,17,18,20,21,22,23)/t11-/m1/s1
InChIKeyCLTIRFBQVYXMKS-LLVKDONJSA-N
MW342.41 g/mol
LogP2.12
Rot. Bonds7

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

(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 71517861) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol
PubChem CID71517861
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(8-25)20-16-22-13(21-15-17-6-5-7-18-15)12-14(23-16)24(9-19-12)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,17,18,20,21,22,23)/t11-/m1/s1
InChIKeyCLTIRFBQVYXMKS-LLVKDONJSA-N
XLogP2.12
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

1-(4-{4-[2-(2,4-Dimethyl-imidazol-1-yl)-pyrimidin-4-yl]-2,6-dimethyl-piperazin-1-yl}-pyrimidin-2-yl)-ethanol
CID 10136152
1-(4-{2,6-Dimethyl-4-[2-(4-methyl-imidazol-1-yl)-pyrimidin-4-yl]-piperazin-1-yl}-pyrimidin-2-yl)-ethanol
CID 10157477
(2R)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518035
(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518036
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518204
(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518205
(2R)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518206
(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518207
(2R)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518373
(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518374
9-propan-2-yl-2-N,6-N-di(pyrimidin-5-yl)purine-2,6-diamine
CID 71518533
2-[2-(2-Hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
CID 71654228

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol (CID 71517861) is (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2ncccn2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is CLTIRFBQVYXMKS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N8O/c1-4-11(8-25)20-16-22-13(21-15-17-6-5-7-18-15)12-14(23-16)24(9-19-12)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,17,18,20,21,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol has a molecular weight of 342.41 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-propan-2-yl-6-(pyrimidin-2-ylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71517861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).