tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate

C16H22ClN5O4 — CID 138756526

IUPACtert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C16H22ClN5O4/c1-15(2,3)25-13(23)21(7)12-19-10(17)9-11(20-12)22(8-18-9)14(24)26-16(4,5)6/h8H,1-7H3
InChIKeyPOKJNINKYNKEAH-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate

tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate (PubChem CID 138756526) has the molecular formula C16H22ClN5O4 and a molecular weight of 383.84 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
PubChem CID138756526
Molecular FormulaC16H22ClN5O4
Molecular Weight383.84 g/mol
Exact Mass383.14
IUPAC Nametert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C16H22ClN5O4/c1-15(2,3)25-13(23)21(7)12-19-10(17)9-11(20-12)22(8-18-9)14(24)26-16(4,5)6/h8H,1-7H3
InChIKeyPOKJNINKYNKEAH-UHFFFAOYSA-N
XLogP3.63
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
tert-butyl 2-chloropurine-9-carboxylate
CID 150359952
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172642433
tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170391959
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
2-amino-N-tert-butyl-6-chloropurine-9-carboxamide
CID 87502615
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
tert-butyl N-(1,6-dimethylimidazo[4,5-c]pyridin-4-yl)-N-methylcarbamate
CID 143229967
tert-butyl N-[4-chloro-6-(2,6-dimethylphenyl)-5-propan-2-yloxypyrimidin-2-yl]-N-methylcarbamate
CID 167017306
N-(6-chloro-9-trimethylsilylpurin-2-yl)-N-trimethylsilylacetamide
CID 11132025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate (CID 138756526) is tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate is CN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate?
The InChIKey is POKJNINKYNKEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O4/c1-15(2,3)25-13(23)21(7)12-19-10(17)9-11(20-12)22(8-18-9)14(24)26-16(4,5)6/h8H,1-7H3.
What are the key properties of tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate?
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate has a molecular weight of 383.84 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate is sourced from PubChem (CID 138756526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).