methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate

C30H31Cl2FN8O4 — CID 46175040

IUPACmethyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate
SMILESCCNC1(C(N)=O)CCN(c2nc(CC(=O)NCC(=O)OC)nc3c2nc(-c2ccc(Cl)cc2F)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2FN8O4/c1-3-36-30(29(34)44)10-12-40(13-11-30)27-25-28(38-22(37-27)15-23(42)35-16-24(43)45-2)41(19-7-4-17(31)5-8-19)26(39-25)20-9-6-18(32)14-21(20)33/h4-9,14,36H,3,10-13,15-16H2,1-2H3,(H2,34,44)(H,35,42)
InChIKeyHIEHKDLTAQLQKG-UHFFFAOYSA-N
MW657.53 g/mol
LogP3.19
Rot. Bonds10

About methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate

methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate (PubChem CID 46175040) has the molecular formula C30H31Cl2FN8O4 and a molecular weight of 657.53 g/mol. Its IUPAC name is methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate
PubChem CID46175040
Molecular FormulaC30H31Cl2FN8O4
Molecular Weight657.53 g/mol
Exact Mass656.18
IUPAC Namemethyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate
SMILESCCNC1(C(N)=O)CCN(c2nc(CC(=O)NCC(=O)OC)nc3c2nc(-c2ccc(Cl)cc2F)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H31Cl2FN8O4/c1-3-36-30(29(34)44)10-12-40(13-11-30)27-25-28(38-22(37-27)15-23(42)35-16-24(43)45-2)41(19-7-4-17(31)5-8-19)26(39-25)20-9-6-18(32)14-21(20)33/h4-9,14,36H,3,10-13,15-16H2,1-2H3,(H2,34,44)(H,35,42)
InChIKeyHIEHKDLTAQLQKG-UHFFFAOYSA-N
XLogP3.19
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.53
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate with MolForge

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Related Compounds

1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 58721773
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
CID 46174569
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532486
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532480
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532541
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532447
1-[3-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-1H-pyrazolo[5,4-c]pyridin-7-yl]-4-(ethylamino)piperidine-4-carboxamide
CID 91593084

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate (CID 46175040) is methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate is CCNC1(C(N)=O)CCN(c2nc(CC(=O)NCC(=O)OC)nc3c2nc(-c2ccc(Cl)cc2F)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate?
The InChIKey is HIEHKDLTAQLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN8O4/c1-3-36-30(29(34)44)10-12-40(13-11-30)27-25-28(38-22(37-27)15-23(42)35-16-24(43)45-2)41(19-7-4-17(31)5-8-19)26(39-25)20-9-6-18(32)14-21(20)33/h4-9,14,36H,3,10-13,15-16H2,1-2H3,(H2,34,44)(H,35,42).
What are the key properties of methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate?
methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate has a molecular weight of 657.53 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-[4-carbamoyl-4-(ethylamino)piperidin-1-yl]-8-(4-chloro-2-fluorophenyl)-9-(4-chlorophenyl)purin-2-yl]acetyl]amino]acetate is sourced from PubChem (CID 46175040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).