tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate

C34H47N9O5 — CID 171652191

IUPACtert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCN(C(=O)OC(C)(C)C)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C34H47N9O5/c1-7-25-31(44)41(5)26-19-36-32(38-29(26)43(25)23-10-8-9-11-23)37-24-13-12-21(18-27(24)46-6)30-40-39-28(47-30)20-35-22-14-16-42(17-15-22)33(45)48-34(2,3)4/h12-13,18-19,22-23,25,35H,7-11,14-17,20H2,1-6H3,(H,36,37,38)/t25-/m1/s1
InChIKeyHACPEYHWFJEBGH-RUZDIDTESA-N
MW661.81 g/mol
LogP5.27
Rot. Bonds9

About tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate (PubChem CID 171652191) has the molecular formula C34H47N9O5 and a molecular weight of 661.81 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate
PubChem CID171652191
Molecular FormulaC34H47N9O5
Molecular Weight661.81 g/mol
Exact Mass661.37
IUPAC Nametert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCN(C(=O)OC(C)(C)C)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C34H47N9O5/c1-7-25-31(44)41(5)26-19-36-32(38-29(26)43(25)23-10-8-9-11-23)37-24-13-12-21(18-27(24)46-6)30-40-39-28(47-30)20-35-22-14-16-42(17-15-22)33(45)48-34(2,3)4/h12-13,18-19,22-23,25,35H,7-11,14-17,20H2,1-6H3,(H,36,37,38)/t25-/m1/s1
InChIKeyHACPEYHWFJEBGH-RUZDIDTESA-N
XLogP5.27
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
tert-butyl 4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3,3-dimethylbutoxy]piperidine-1-carboxylate
CID 171081787
tert-butyl 4-[5-[2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]ethoxy]pentoxy]piperidine-1-carboxylate
CID 171081747
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
tert-butyl 4-[1-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 44625023
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
CID 175603860
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 171652245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate (CID 171652191) is tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCN(C(=O)OC(C)(C)C)CC5)o4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is HACPEYHWFJEBGH-RUZDIDTESA-N. The full InChI is InChI=1S/C34H47N9O5/c1-7-25-31(44)41(5)26-19-36-32(38-29(26)43(25)23-10-8-9-11-23)37-24-13-12-21(18-27(24)46-6)30-40-39-28(47-30)20-35-22-14-16-42(17-15-22)33(45)48-34(2,3)4/h12-13,18-19,22-23,25,35H,7-11,14-17,20H2,1-6H3,(H,36,37,38)/t25-/m1/s1.
What are the key properties of tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 661.81 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxyphenyl]-1,3,4-oxadiazol-2-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 171652191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).