tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate

C28H38N8O5 — CID 58222521

IUPACtert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C4(O)CN(C(=O)OC(C)(C)C)C4)n(C)c3n2)cc1
InChIInChI=1S/C28H38N8O5/c1-7-29-25(37)30-19-10-8-18(9-11-19)21-32-22-20(23(33-21)36-12-13-40-14-17(36)2)31-24(34(22)6)28(39)15-35(16-28)26(38)41-27(3,4)5/h8-11,17,39H,7,12-16H2,1-6H3,(H2,29,30,37)/t17-/m0/s1
InChIKeyQZGAAFKISJTOST-KRWDZBQOSA-N
MW566.66 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 58222521) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate
PubChem CID58222521
Molecular FormulaC28H38N8O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Nametert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C4(O)CN(C(=O)OC(C)(C)C)C4)n(C)c3n2)cc1
InChIInChI=1S/C28H38N8O5/c1-7-29-25(37)30-19-10-8-18(9-11-19)21-32-22-20(23(33-21)36-12-13-40-14-17(36)2)31-24(34(22)6)28(39)15-35(16-28)26(38)41-27(3,4)5/h8-11,17,39H,7,12-16H2,1-6H3,(H2,29,30,37)/t17-/m0/s1
InChIKeyQZGAAFKISJTOST-KRWDZBQOSA-N
XLogP2.84
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66687179
1-ethyl-3-[4-[9-ethyl-8-(4-fluorooxan-4-yl)-6-(3-methylmorpholin-4-yl)purin-2-yl]phenyl]urea
CID 67095356
tert-butyl (8R)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (8S)-2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-8-prop-2-enyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158860483
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888
1-[4-[7-(2-amino-2-methylpropanoyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67177015
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-[4-[7-(2-cyanoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239342
1-ethyl-3-[4-[(7S)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-7-(2-morpholin-4-ylethyl)-5H-furo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67506512
N-ethyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67177466
1-[4-[7-(2-aminoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate (CID 58222521) is tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3nc(C4(O)CN(C(=O)OC(C)(C)C)C4)n(C)c3n2)cc1.
What is the InChIKey of tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is QZGAAFKISJTOST-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-7-29-25(37)30-19-10-8-18(9-11-19)21-32-22-20(23(33-21)36-12-13-40-14-17(36)2)31-24(34(22)6)28(39)15-35(16-28)26(38)41-27(3,4)5/h8-11,17,39H,7,12-16H2,1-6H3,(H2,29,30,37)/t17-/m0/s1.
What are the key properties of tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(ethylcarbamoylamino)phenyl]-9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-8-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 58222521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).