2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol

C25H28ClN5O — CID 87939775

IUPAC2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
SMILESCC(C)(C)c1nc2nc(Cl)nc(NC(CO)Cc3ccccc3)c2n1Cc1ccccc1
InChIInChI=1S/C25H28ClN5O/c1-25(2,3)23-28-22-20(31(23)15-18-12-8-5-9-13-18)21(29-24(26)30-22)27-19(16-32)14-17-10-6-4-7-11-17/h4-13,19,32H,14-16H2,1-3H3,(H,27,29,30)
InChIKeyOYLRJQHGHGMWST-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.84
Rot. Bonds7

About 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol

2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol (PubChem CID 87939775) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
PubChem CID87939775
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol
SMILESCC(C)(C)c1nc2nc(Cl)nc(NC(CO)Cc3ccccc3)c2n1Cc1ccccc1
InChIInChI=1S/C25H28ClN5O/c1-25(2,3)23-28-22-20(31(23)15-18-12-8-5-9-13-18)21(29-24(26)30-22)27-19(16-32)14-17-10-6-4-7-11-17/h4-13,19,32H,14-16H2,1-3H3,(H,27,29,30)
InChIKeyOYLRJQHGHGMWST-UHFFFAOYSA-N
XLogP4.84
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol (CID 87939775) is 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol is CC(C)(C)c1nc2nc(Cl)nc(NC(CO)Cc3ccccc3)c2n1Cc1ccccc1.
What is the InChIKey of 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is OYLRJQHGHGMWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-25(2,3)23-28-22-20(31(23)15-18-12-8-5-9-13-18)21(29-24(26)30-22)27-19(16-32)14-17-10-6-4-7-11-17/h4-13,19,32H,14-16H2,1-3H3,(H,27,29,30).
What are the key properties of 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol?
2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 449.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-8-tert-butyl-2-chloropurin-6-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 87939775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).