(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol

C23H26N6O — CID 6538920

IUPAC(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21
InChIInChI=1S/C23H26N6O/c1-16(2)29-15-25-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)26-19(14-30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,26,27,28)/t19-/m0/s1
InChIKeyDCVFIOLIQYKZMA-IBGZPJMESA-N
MW402.50 g/mol
LogP4.16
Rot. Bonds8

About (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol

(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol (PubChem CID 6538920) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol
PubChem CID6538920
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21
InChIInChI=1S/C23H26N6O/c1-16(2)29-15-25-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)26-19(14-30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,26,27,28)/t19-/m0/s1
InChIKeyDCVFIOLIQYKZMA-IBGZPJMESA-N
XLogP4.16
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol (CID 6538920) is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol is CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21.
What is the InChIKey of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol?
The InChIKey is DCVFIOLIQYKZMA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N6O/c1-16(2)29-15-25-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)26-19(14-30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,26,27,28)/t19-/m0/s1.
What are the key properties of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol?
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol has a molecular weight of 402.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 6538920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).