ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

C27H32ClN5O5 — CID 123948002

IUPACethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H32ClN5O5/c1-5-37-20(34)15-32-16-29-21-22(28)30-25(31-23(21)32)33(26(36)38-27(2,3)4)24(35)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,5-10,15H2,1-4H3
InChIKeyOQPNPWOEYKPFSA-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.67
Rot. Bonds6

About ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 123948002) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
PubChem CID123948002
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Nameethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H32ClN5O5/c1-5-37-20(34)15-32-16-29-21-22(28)30-25(31-23(21)32)33(26(36)38-27(2,3)4)24(35)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,5-10,15H2,1-4H3
InChIKeyOQPNPWOEYKPFSA-UHFFFAOYSA-N
XLogP5.67
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate with MolForge

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Related Compounds

2-(6-(benzylamino)-2-(4-cyclohexylbenzamido)-9H-purin-9-yl)acetic acid
CID 53316473
2-(2-((tert-butoxycarbonyl)(4-cyclohexylbenzyl)amino)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53319496
2-(2-(4-cyclohexylbenzamido)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53325722
2-[6-[(3-Phenylbenzoyl)amino]purin-9-yl]ethyl acetate
CID 122531262
2-(6-Morpholin-4-ylpurin-9-yl)-1-phenylethanone
CID 137646185
2-[6-[(3-Phenylbenzoyl)amino]purin-9-yl]acetic acid
CID 155541438
Ethyl 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]acetate
CID 155569001
N-{2,2,2-trichloro-1-[6-(4-morpholinyl)-9H-purin-9-yl]ethyl}benzamide
CID 3096090
isopropyl 2-[2-[[(1R)-2-[6-(dibenzoylamino)purin-9-yl]-1-methyl-ethoxy]methyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate
CID 156283858
pentyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methyl-propanoate
CID 134816760
pentyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-[(4-methylbenzoyl)amino]phosphoryl]amino]-2-methyl-propanoate
CID 134816763
propyl 2-[[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-[(4-chlorobenzoyl)amino]phosphoryl]amino]-2-methyl-propanoate
CID 134816782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 123948002) is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The InChIKey is OQPNPWOEYKPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-5-37-20(34)15-32-16-29-21-22(28)30-25(31-23(21)32)33(26(36)38-27(2,3)4)24(35)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,5-10,15H2,1-4H3.
What are the key properties of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 542.04 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 123948002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).