(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide

C26H25Cl2N5O4 — CID 175257142

IUPAC(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)n1c(=O)c2c(nc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)n(OC2CCCCC2)c1=O
InChIInChI=1S/C26H25Cl2N5O4/c1-15(22(29)34)31-25(35)21-24(33(26(31)36)37-18-7-3-2-4-8-18)30-23(19-9-5-6-10-20(19)28)32(21)17-13-11-16(27)12-14-17/h5-6,9-15,18H,2-4,7-8H2,1H3,(H2,29,34)/t15-/m0/s1
InChIKeyMNLMGBJGXFMOTO-HNNXBMFYSA-N
MW542.42 g/mol
LogP4.13
Rot. Bonds6

About (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide

(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide (PubChem CID 175257142) has the molecular formula C26H25Cl2N5O4 and a molecular weight of 542.42 g/mol. Its IUPAC name is (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide
PubChem CID175257142
Molecular FormulaC26H25Cl2N5O4
Molecular Weight542.42 g/mol
Exact Mass541.13
IUPAC Name(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)n1c(=O)c2c(nc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)n(OC2CCCCC2)c1=O
InChIInChI=1S/C26H25Cl2N5O4/c1-15(22(29)34)31-25(35)21-24(33(26(31)36)37-18-7-3-2-4-8-18)30-23(19-9-5-6-10-20(19)28)32(21)17-13-11-16(27)12-14-17/h5-6,9-15,18H,2-4,7-8H2,1H3,(H2,29,34)/t15-/m0/s1
InChIKeyMNLMGBJGXFMOTO-HNNXBMFYSA-N
XLogP4.13
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide?
The IUPAC name of (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide (CID 175257142) is (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide?
The canonical SMILES for (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide is C[C@@H](C(N)=O)n1c(=O)c2c(nc(-c3ccccc3Cl)n2-c2ccc(Cl)cc2)n(OC2CCCCC2)c1=O.
What is the InChIKey of (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide?
The InChIKey is MNLMGBJGXFMOTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O4/c1-15(22(29)34)31-25(35)21-24(33(26(31)36)37-18-7-3-2-4-8-18)30-23(19-9-5-6-10-20(19)28)32(21)17-13-11-16(27)12-14-17/h5-6,9-15,18H,2-4,7-8H2,1H3,(H2,29,34)/t15-/m0/s1.
What are the key properties of (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide?
(2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide has a molecular weight of 542.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-(2-chlorophenyl)-7-(4-chlorophenyl)-3-cyclohexyloxy-2,6-dioxopurin-1-yl]propanamide is sourced from PubChem (CID 175257142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).