(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol

C16H22N8O — CID 71518205

IUPAC(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(7-25)21-16-22-14(20-12-5-17-8-18-6-12)13-15(23-16)24(9-19-13)10(2)3/h5-6,8-11,25H,4,7H2,1-3H3,(H2,20,21,22,23)/t11-/m0/s1
InChIKeyZPKXDHHDZZKMKI-NSHDSACASA-N
MW342.41 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol

(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 71518205) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
PubChem CID71518205
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(7-25)21-16-22-14(20-12-5-17-8-18-6-12)13-15(23-16)24(9-19-13)10(2)3/h5-6,8-11,25H,4,7H2,1-3H3,(H2,20,21,22,23)/t11-/m0/s1
InChIKeyZPKXDHHDZZKMKI-NSHDSACASA-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 (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(2-Aminopyrimidin-5-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]propan-2-ol
CID 44545041
2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
CID 71517520
(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
(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
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
2-[2-(3-Hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine
CID 71654229
2-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine
CID 71654386
2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine
CID 71654388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol (CID 71518205) is (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(Nc2cncnc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is ZPKXDHHDZZKMKI-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N8O/c1-4-11(7-25)21-16-22-14(20-12-5-17-8-18-6-12)13-15(23-16)24(9-19-13)10(2)3/h5-6,8-11,25H,4,7H2,1-3H3,(H2,20,21,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol?
(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-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 (2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71518205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).