tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate

C28H34N6O5 — CID 142474181

IUPACtert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
SMILESCCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C28H34N6O5/c1-5-37-24(35)17-34-16-23(25(32-34)38-22-14-33(15-22)27(36)39-28(2,3)4)20-12-29-26(30-13-20)31-21-10-18-8-6-7-9-19(18)11-21/h6-9,12-13,16,21-22H,5,10-11,14-15,17H2,1-4H3,(H,29,30,31)
InChIKeyDPOVTDUPCLXTRQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate (PubChem CID 142474181) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
PubChem CID142474181
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Nametert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
SMILESCCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C28H34N6O5/c1-5-37-24(35)17-34-16-23(25(32-34)38-22-14-33(15-22)27(36)39-28(2,3)4)20-12-29-26(30-13-20)31-21-10-18-8-6-7-9-19(18)11-21/h6-9,12-13,16,21-22H,5,10-11,14-15,17H2,1-4H3,(H,29,30,31)
InChIKeyDPOVTDUPCLXTRQ-UHFFFAOYSA-N
XLogP3.48
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 167237321
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
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CID 175863008
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CID 138985889
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 3-[(2-ethoxy-2-oxoethyl)amino]azetidine-1-carboxylate
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tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
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tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 3-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate (CID 142474181) is tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate is CCOC(=O)Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(OC2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The InChIKey is DPOVTDUPCLXTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-5-37-24(35)17-34-16-23(25(32-34)38-22-14-33(15-22)27(36)39-28(2,3)4)20-12-29-26(30-13-20)31-21-10-18-8-6-7-9-19(18)11-21/h6-9,12-13,16,21-22H,5,10-11,14-15,17H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-(2-ethoxy-2-oxoethyl)pyrazol-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 142474181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).