[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C35H41ClN8O2 — CID 23827202

IUPAC[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCCCCC(CC)CNc1nc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C35H41ClN8O2/c1-4-6-12-25(5-2)21-37-32-31-33(44(23-38-31)22-26-13-8-7-9-14-26)40-35(39-32)43-19-17-42(18-20-43)34(45)29-24(3)46-41-30(29)27-15-10-11-16-28(27)36/h7-11,13-16,23,25H,4-6,12,17-22H2,1-3H3,(H,37,39,40)
InChIKeyHWYDZXSVFVHNNQ-UHFFFAOYSA-N
MW641.22 g/mol
LogP7.08
Rot. Bonds12

About [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 23827202) has the molecular formula C35H41ClN8O2 and a molecular weight of 641.22 g/mol. Its IUPAC name is [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID23827202
Molecular FormulaC35H41ClN8O2
Molecular Weight641.22 g/mol
Exact Mass640.30
IUPAC Name[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCCCCC(CC)CNc1nc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C35H41ClN8O2/c1-4-6-12-25(5-2)21-37-32-31-33(44(23-38-31)22-26-13-8-7-9-14-26)40-35(39-32)43-19-17-42(18-20-43)34(45)29-24(3)46-41-30(29)27-15-10-11-16-28(27)36/h7-11,13-16,23,25H,4-6,12,17-22H2,1-3H3,(H,37,39,40)
InChIKeyHWYDZXSVFVHNNQ-UHFFFAOYSA-N
XLogP7.08
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.22
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 23827202) is [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is CCCCC(CC)CNc1nc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is HWYDZXSVFVHNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN8O2/c1-4-6-12-25(5-2)21-37-32-31-33(44(23-38-31)22-26-13-8-7-9-14-26)40-35(39-32)43-19-17-42(18-20-43)34(45)29-24(3)46-41-30(29)27-15-10-11-16-28(27)36/h7-11,13-16,23,25H,4-6,12,17-22H2,1-3H3,(H,37,39,40).
What are the key properties of [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 641.22 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 23827202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).