methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate

C52H65N15O9 — CID 157344172

IUPACmethyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(C)c2ncn(CC(=O)OC)c2n1.COC(=O)Cn1cnc2c(C)nc(NC(=O)C3CCCCC3)nc21.COC(=O)Cn1cnc2c(C)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H25N5O3.C16H21N5O3.C14H19N5O3/c1-14-19-20(27(13-23-19)12-18(28)30-2)25-22(24-14)26-21(29)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-10-13-14(21(9-17-13)8-12(22)24-2)19-16(18-10)20-15(23)11-6-4-3-5-7-11;1-4-5-6-10(20)17-14-16-9(2)12-13(18-14)19(8-15-12)7-11(21)22-3/h8-11,13,15H,3-7,12H2,1-2H3,(H,24,25,26,29);9,11H,3-8H2,1-2H3,(H,18,19,20,23);8H,4-7H2,1-3H3,(H,16,17,18,20)
InChIKeyBGTINHDQVXAUFF-UHFFFAOYSA-N
MW1044.19 g/mol
LogP6.87
Rot. Bonds15

About methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate

methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate (PubChem CID 157344172) has the molecular formula C52H65N15O9 and a molecular weight of 1044.19 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate
PubChem CID157344172
Molecular FormulaC52H65N15O9
Molecular Weight1044.19 g/mol
Exact Mass1043.51
IUPAC Namemethyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(C)c2ncn(CC(=O)OC)c2n1.COC(=O)Cn1cnc2c(C)nc(NC(=O)C3CCCCC3)nc21.COC(=O)Cn1cnc2c(C)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C22H25N5O3.C16H21N5O3.C14H19N5O3/c1-14-19-20(27(13-23-19)12-18(28)30-2)25-22(24-14)26-21(29)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-10-13-14(21(9-17-13)8-12(22)24-2)19-16(18-10)20-15(23)11-6-4-3-5-7-11;1-4-5-6-10(20)17-14-16-9(2)12-13(18-14)19(8-15-12)7-11(21)22-3/h8-11,13,15H,3-7,12H2,1-2H3,(H,24,25,26,29);9,11H,3-8H2,1-2H3,(H,18,19,20,23);8H,4-7H2,1-3H3,(H,16,17,18,20)
InChIKeyBGTINHDQVXAUFF-UHFFFAOYSA-N
XLogP6.87
TPSA297.00 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.19
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate with MolForge

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Related Compounds

methyl 2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)acetate
CID 86727886
4-[(8-methyl-6-morpholin-4-ylpurin-9-yl)methyl]-N-phenylbenzamide
CID 137640957
2-(6-(benzylamino)-2-(4-cyclohexylbenzamido)-9H-purin-9-yl)acetic acid
CID 53316473
2-(2-(4-cyclohexylbenzamido)-6-morpholino-9H-purin-9-yl)acetic acid
CID 53325722
US9718828, Example, 110
CID 71223078
US9718828, Example, 196
CID 71223117
US9758524, Example 77
CID 71607836
US10793576, Example 15
CID 146177109
US10793576, Example 16
CID 146177110
US10793576, Example 18
CID 146177121
US10793576, Example 66
CID 146177217
US10793576, Example 20
CID 146177279

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate?
The IUPAC name of methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate (CID 157344172) is methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate.
What is the SMILES notation for methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate?
The canonical SMILES for methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate is CCCCC(=O)Nc1nc(C)c2ncn(CC(=O)OC)c2n1.COC(=O)Cn1cnc2c(C)nc(NC(=O)C3CCCCC3)nc21.COC(=O)Cn1cnc2c(C)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate?
The InChIKey is BGTINHDQVXAUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.C16H21N5O3.C14H19N5O3/c1-14-19-20(27(13-23-19)12-18(28)30-2)25-22(24-14)26-21(29)17-10-8-16(9-11-17)15-6-4-3-5-7-15;1-10-13-14(21(9-17-13)8-12(22)24-2)19-16(18-10)20-15(23)11-6-4-3-5-7-11;1-4-5-6-10(20)17-14-16-9(2)12-13(18-14)19(8-15-12)7-11(21)22-3/h8-11,13,15H,3-7,12H2,1-2H3,(H,24,25,26,29);9,11H,3-8H2,1-2H3,(H,18,19,20,23);8H,4-7H2,1-3H3,(H,16,17,18,20).
What are the key properties of methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate?
methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate has a molecular weight of 1044.19 g/mol, XLogP of 6.87, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate is sourced from PubChem (CID 157344172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).