(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

C20H28N6O — CID 10292487

IUPAC(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C20H28N6O/c1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t14-,16+/m1/s1
InChIKeyCVIBDXQYFNZNMA-ZBFHGGJFSA-N
MW368.49 g/mol
LogP3.59
Rot. Bonds8

About (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (PubChem CID 10292487) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
PubChem CID10292487
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C20H28N6O/c1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t14-,16+/m1/s1
InChIKeyCVIBDXQYFNZNMA-ZBFHGGJFSA-N
XLogP3.59
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (CID 10292487) is (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is CVIBDXQYFNZNMA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H28N6O/c1-5-16(14(4)27)23-20-24-18(21-11-15-9-7-6-8-10-15)17-19(25-20)26(12-22-17)13(2)3/h6-10,12-14,16,27H,5,11H2,1-4H3,(H2,21,23,24,25)/t14-,16+/m1/s1.
What are the key properties of (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 368.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 10292487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).