tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate

C20H29ClN6O4 — CID 59605825

IUPACtert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCn1c(C2(O)CCCN(C(=O)OC(C)(C)C)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H29ClN6O4/c1-19(2,3)31-18(28)27-7-5-6-20(29,12-27)16-22-13-14(25(16)4)23-17(21)24-15(13)26-8-10-30-11-9-26/h29H,5-12H2,1-4H3
InChIKeyBSPPUQPBMSTEHI-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate

tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate (PubChem CID 59605825) has the molecular formula C20H29ClN6O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
PubChem CID59605825
Molecular FormulaC20H29ClN6O4
Molecular Weight452.94 g/mol
Exact Mass452.19
IUPAC Nametert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
SMILESCn1c(C2(O)CCCN(C(=O)OC(C)(C)C)C2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C20H29ClN6O4/c1-19(2,3)31-18(28)27-7-5-6-20(29,12-27)16-22-13-14(25(16)4)23-17(21)24-15(13)26-8-10-30-11-9-26/h29H,5-12H2,1-4H3
InChIKeyBSPPUQPBMSTEHI-UHFFFAOYSA-N
XLogP2.07
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-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 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
1-[3-hydroxy-3-[9-methyl-6-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)purin-8-yl]piperidin-1-yl]ethanone
CID 59605370
tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 86632672
tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate
CID 163273422
4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
CID 174232225
tert-butyl 3-[4-(9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 162379193
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87210983
2-[1-[2-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)ethyl]azetidin-3-yl]propan-2-ol
CID 59605651
3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-1-(2-hydroxy-2-methylpropyl)piperidin-3-ol
CID 59605894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate (CID 59605825) is tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate is Cn1c(C2(O)CCCN(C(=O)OC(C)(C)C)C2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is BSPPUQPBMSTEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O4/c1-19(2,3)31-18(28)27-7-5-6-20(29,12-27)16-22-13-14(25(16)4)23-17(21)24-15(13)26-8-10-30-11-9-26/h29H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate?
tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 59605825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).