tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate

C27H33N7O6 — CID 167434702

IUPACtert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate
SMILESCCn1nc(C)cc1-c1ncc(-c2cc(C(N)=O)cc(OCCC3CN(C(=O)OC(C)(C)C)C3)c2[N+](=O)[O-])cn1
InChIInChI=1S/C27H33N7O6/c1-6-33-21(9-16(2)31-33)25-29-12-19(13-30-25)20-10-18(24(28)35)11-22(23(20)34(37)38)39-8-7-17-14-32(15-17)26(36)40-27(3,4)5/h9-13,17H,6-8,14-15H2,1-5H3,(H2,28,35)
InChIKeyFYKXARSMBZIMAE-UHFFFAOYSA-N
MW551.60 g/mol
LogP3.98
Rot. Bonds9

About tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate (PubChem CID 167434702) has the molecular formula C27H33N7O6 and a molecular weight of 551.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate
PubChem CID167434702
Molecular FormulaC27H33N7O6
Molecular Weight551.60 g/mol
Exact Mass551.25
IUPAC Nametert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate
SMILESCCn1nc(C)cc1-c1ncc(-c2cc(C(N)=O)cc(OCCC3CN(C(=O)OC(C)(C)C)C3)c2[N+](=O)[O-])cn1
InChIInChI=1S/C27H33N7O6/c1-6-33-21(9-16(2)31-33)25-29-12-19(13-30-25)20-10-18(24(28)35)11-22(23(20)34(37)38)39-8-7-17-14-32(15-17)26(36)40-27(3,4)5/h9-13,17H,6-8,14-15H2,1-5H3,(H2,28,35)
InChIKeyFYKXARSMBZIMAE-UHFFFAOYSA-N
XLogP3.98
TPSA168.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium
CID 164588044
tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
CID 171430624
2-(2-ethyl-5-methylpyrazol-3-yl)-8-methoxy-9H-indeno[2,1-d]pyrimidine-6-carboxamide
CID 167702782
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate
CID 171430621
tert-butyl 3-[4-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybut-2-ynyl]pyrrolidine-1-carboxylate
CID 168843654
tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
CID 151002696
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (2S)-2-[(E)-3-[5-carbamoyl-2-[[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]amino]-3-nitrophenoxy]prop-1-enyl]pyrrolidine-1-carboxylate
CID 178003260

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate (CID 167434702) is tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate is CCn1nc(C)cc1-c1ncc(-c2cc(C(N)=O)cc(OCCC3CN(C(=O)OC(C)(C)C)C3)c2[N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate?
The InChIKey is FYKXARSMBZIMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O6/c1-6-33-21(9-16(2)31-33)25-29-12-19(13-30-25)20-10-18(24(28)35)11-22(23(20)34(37)38)39-8-7-17-14-32(15-17)26(36)40-27(3,4)5/h9-13,17H,6-8,14-15H2,1-5H3,(H2,28,35).
What are the key properties of tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate has a molecular weight of 551.60 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 167434702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).