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

C23H26N6O — CID 6538917

IUPAC2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc21
InChIInChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
InChIKeyUHNMGPMUDCVDGX-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.16
Rot. Bonds8

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

2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol (PubChem CID 6538917) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol
PubChem CID6538917
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc21
InChIInChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28)
InChIKeyUHNMGPMUDCVDGX-UHFFFAOYSA-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 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol (CID 6538917) is 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol is CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc21.
What is the InChIKey of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol?
The InChIKey is UHNMGPMUDCVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-16(2)29-15-26-20-21(24-13-17-9-5-3-6-10-17)27-23(28-22(20)29)25-14-19(30)18-11-7-4-8-12-18/h3-12,15-16,19,30H,13-14H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol?
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-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 2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]-1-phenylethanol is sourced from PubChem (CID 6538917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).