(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol

C16H22N8O — CID 71518374

IUPAC(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(8-25)21-16-22-14(20-12-5-6-18-19-7-12)13-15(23-16)24(9-17-13)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,18,20,21,22,23)/t11-/m0/s1
InChIKeySBNNOXYSSSCMJX-NSHDSACASA-N
MW342.41 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol

(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol (PubChem CID 71518374) 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-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol
PubChem CID71518374
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C16H22N8O/c1-4-11(8-25)21-16-22-14(20-12-5-6-18-19-7-12)13-15(23-16)24(9-17-13)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,18,20,21,22,23)/t11-/m0/s1
InChIKeySBNNOXYSSSCMJX-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol (CID 71518374) is (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol is CC[C@@H](CO)Nc1nc(Nc2ccnnc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol?
The InChIKey is SBNNOXYSSSCMJX-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N8O/c1-4-11(8-25)21-16-22-14(20-12-5-6-18-19-7-12)13-15(23-16)24(9-17-13)10(2)3/h5-7,9-11,25H,4,8H2,1-3H3,(H2,18,20,21,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[9-propan-2-yl-6-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol?
(2S)-2-[[9-propan-2-yl-6-(pyridazin-4-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-(pyridazin-4-ylamino)purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71518374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).