tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate

C28H29N5O5 — CID 20806187

IUPACtert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
SMILESCOc1ccc(-c2cc3nccn3c(Nc3ccc(/C=C/C(=O)OC(C)(C)C)cc3C(N)=O)n2)cc1OC
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-25(34)11-7-17-6-9-20(19(14-17)26(29)35)31-27-32-21(16-24-30-12-13-33(24)27)18-8-10-22(36-4)23(15-18)37-5/h6-16H,1-5H3,(H2,29,35)(H,31,32)/b11-7+
InChIKeyQZLPOHWPOASSTP-YRNVUSSQSA-N
MW515.57 g/mol
LogP4.61
Rot. Bonds8

About tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate

tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate (PubChem CID 20806187) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
PubChem CID20806187
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Nametert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate
SMILESCOc1ccc(-c2cc3nccn3c(Nc3ccc(/C=C/C(=O)OC(C)(C)C)cc3C(N)=O)n2)cc1OC
InChIInChI=1S/C28H29N5O5/c1-28(2,3)38-25(34)11-7-17-6-9-20(19(14-17)26(29)35)31-27-32-21(16-24-30-12-13-33(24)27)18-8-10-22(36-4)23(15-18)37-5/h6-16H,1-5H3,(H2,29,35)(H,31,32)/b11-7+
InChIKeyQZLPOHWPOASSTP-YRNVUSSQSA-N
XLogP4.61
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]propanoic acid
CID 20805832
2-[4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]sulfonylguanidine
CID 20805716
7-(3,4-dimethoxyphenyl)-N-(4-propan-2-yloxyphenyl)imidazo[1,2-c]pyrimidin-5-amine
CID 20805975
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
7-(4-methoxy-3-phenylmethoxyphenyl)-N-phenylimidazo[1,2-c]pyrimidin-5-amine
CID 20806007
4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylaniline
CID 20806044
2-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]sulfanylacetic acid
CID 20805767
methyl 1-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]piperidine-4-carboxylate
CID 20806107
4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxy-N-methylaniline;[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] trifluoromethanesulfonate;methanamine
CID 159682710
[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 20805884
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
CID 53423752
3-[4-[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]sulfanylphenyl]-N,N-dimethylpropanamide
CID 20805860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate (CID 20806187) is tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate is COc1ccc(-c2cc3nccn3c(Nc3ccc(/C=C/C(=O)OC(C)(C)C)cc3C(N)=O)n2)cc1OC.
What is the InChIKey of tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
The InChIKey is QZLPOHWPOASSTP-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-28(2,3)38-25(34)11-7-17-6-9-20(19(14-17)26(29)35)31-27-32-21(16-24-30-12-13-33(24)27)18-8-10-22(36-4)23(15-18)37-5/h6-16H,1-5H3,(H2,29,35)(H,31,32)/b11-7+.
What are the key properties of tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate?
tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate has a molecular weight of 515.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-carbamoyl-4-[[7-(3,4-dimethoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 20806187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).