(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

C18H24N6O — CID 6538925

IUPAC(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](C)CO)nc21
InChIInChI=1S/C18H24N6O/c1-12(2)24-11-20-15-16(19-9-14-7-5-4-6-8-14)22-18(23-17(15)24)21-13(3)10-25/h4-8,11-13,25H,9-10H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1
InChIKeyPEIHEIMZOKGNHC-ZDUSSCGKSA-N
MW340.43 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol

(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (PubChem CID 6538925) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
PubChem CID6538925
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](C)CO)nc21
InChIInChI=1S/C18H24N6O/c1-12(2)24-11-20-15-16(19-9-14-7-5-4-6-8-14)22-18(23-17(15)24)21-13(3)10-25/h4-8,11-13,25H,9-10H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1
InChIKeyPEIHEIMZOKGNHC-ZDUSSCGKSA-N
XLogP2.81
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol (CID 6538925) is (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](C)CO)nc21.
What is the InChIKey of (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
The InChIKey is PEIHEIMZOKGNHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6O/c1-12(2)24-11-20-15-16(19-9-14-7-5-4-6-8-14)22-18(23-17(15)24)21-13(3)10-25/h4-8,11-13,25H,9-10H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol?
(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol has a molecular weight of 340.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 6538925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).