(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol

C24H28N6O — CID 68983277

IUPAC(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc([C@@H](Cc3ccccc3)C(N)O)nc21
InChIInChI=1S/C24H28N6O/c1-16(2)30-15-27-20-23(26-14-18-11-7-4-8-12-18)28-22(29-24(20)30)19(21(25)31)13-17-9-5-3-6-10-17/h3-12,15-16,19,21,31H,13-14,25H2,1-2H3,(H,26,28,29)/t19-,21?/m0/s1
InChIKeyFTAKLVSVZUOHSF-ZQRQZVKFSA-N
MW416.53 g/mol
LogP3.62
Rot. Bonds8

About (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol

(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol (PubChem CID 68983277) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
PubChem CID68983277
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc([C@@H](Cc3ccccc3)C(N)O)nc21
InChIInChI=1S/C24H28N6O/c1-16(2)30-15-27-20-23(26-14-18-11-7-4-8-12-18)28-22(29-24(20)30)19(21(25)31)13-17-9-5-3-6-10-17/h3-12,15-16,19,21,31H,13-14,25H2,1-2H3,(H,26,28,29)/t19-,21?/m0/s1
InChIKeyFTAKLVSVZUOHSF-ZQRQZVKFSA-N
XLogP3.62
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol?
The IUPAC name of (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol (CID 68983277) is (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol.
What is the SMILES notation for (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol?
The canonical SMILES for (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc([C@@H](Cc3ccccc3)C(N)O)nc21.
What is the InChIKey of (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol?
The InChIKey is FTAKLVSVZUOHSF-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H28N6O/c1-16(2)30-15-27-20-23(26-14-18-11-7-4-8-12-18)28-22(29-24(20)30)19(21(25)31)13-17-9-5-3-6-10-17/h3-12,15-16,19,21,31H,13-14,25H2,1-2H3,(H,26,28,29)/t19-,21?/m0/s1.
What are the key properties of (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol?
(2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 68983277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).