tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate

C19H22ClN7O3 — CID 134481044

IUPACtert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc3nc(Cl)nc(NCc4ccncc4)c3[nH]2)C1
InChIInChI=1S/C19H22ClN7O3/c1-19(2,3)30-18(28)27-9-12(10-27)29-17-23-13-14(24-16(20)25-15(13)26-17)22-8-11-4-6-21-7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyZTNUPAZTTQOWNM-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate (PubChem CID 134481044) has the molecular formula C19H22ClN7O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate
PubChem CID134481044
Molecular FormulaC19H22ClN7O3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Nametert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc3nc(Cl)nc(NCc4ccncc4)c3[nH]2)C1
InChIInChI=1S/C19H22ClN7O3/c1-19(2,3)30-18(28)27-9-12(10-27)29-17-23-13-14(24-16(20)25-15(13)26-17)22-8-11-4-6-21-7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyZTNUPAZTTQOWNM-UHFFFAOYSA-N
XLogP3.01
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
tert-butyl 4-(benzylamino)-2-chloro-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
CID 118239452
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
tert-butyl 3-(4-amino-1-methylpyrazol-3-yl)oxyazetidine-1-carboxylate
CID 167237321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate (CID 134481044) is tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2nc3nc(Cl)nc(NCc4ccncc4)c3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate?
The InChIKey is ZTNUPAZTTQOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3/c1-19(2,3)30-18(28)27-9-12(10-27)29-17-23-13-14(24-16(20)25-15(13)26-17)22-8-11-4-6-21-7-5-11/h4-7,12H,8-10H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate has a molecular weight of 431.88 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-chloro-6-(pyridin-4-ylmethylamino)-7H-purin-8-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 134481044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).