tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate

C19H23ClN8O3 — CID 59333612

IUPACtert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3[nH]c(Cl)nc3n2)cn1
InChIInChI=1S/C19H23ClN8O3/c1-19(2,3)31-18(29)27(4)17-21-9-11(10-22-17)13-24-14-12(23-16(20)26-14)15(25-13)28-5-7-30-8-6-28/h9-10H,5-8H2,1-4H3,(H,23,24,25,26)
InChIKeyNNPBIGSXSRHWER-UHFFFAOYSA-N
MW446.90 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate (PubChem CID 59333612) has the molecular formula C19H23ClN8O3 and a molecular weight of 446.90 g/mol. Its IUPAC name is tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
PubChem CID59333612
Molecular FormulaC19H23ClN8O3
Molecular Weight446.90 g/mol
Exact Mass446.16
IUPAC Nametert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3[nH]c(Cl)nc3n2)cn1
InChIInChI=1S/C19H23ClN8O3/c1-19(2,3)31-18(29)27(4)17-21-9-11(10-22-17)13-24-14-12(23-16(20)26-14)15(25-13)28-5-7-30-8-6-28/h9-10H,5-8H2,1-4H3,(H,23,24,25,26)
InChIKeyNNPBIGSXSRHWER-UHFFFAOYSA-N
XLogP2.67
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 162558843
tert-butyl N-[5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-yl]-N-methylcarbamate;5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 158433929
tert-butyl N-methyl-N-[5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-2-pyridinyl]carbamate
CID 44541677
tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111
[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-phenylpiperazin-1-yl)methanone
CID 122589764
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
2-[4-[2-(1,3-dimethylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]-2-methylpropanamide
CID 122589738
tert-butyl N-methyl-N-(3-methyl-5-morpholin-4-ylphenyl)carbamate;carbon dioxide
CID 162025250
[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 122589776
N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 66666463
(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone
CID 134324512

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate (CID 59333612) is tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ncc(-c2nc(N3CCOCC3)c3[nH]c(Cl)nc3n2)cn1.
What is the InChIKey of tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is NNPBIGSXSRHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O3/c1-19(2,3)31-18(29)27(4)17-21-9-11(10-22-17)13-24-14-12(23-16(20)26-14)15(25-13)28-5-7-30-8-6-28/h9-10H,5-8H2,1-4H3,(H,23,24,25,26).
What are the key properties of tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 446.90 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59333612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).