tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate

C24H34IN5O2 — CID 167220649

IUPACtert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate
SMILESCc1cc(/C(N)=C/c2c(I)cn(C(=O)OC(C)(C)C)c2N)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C24H34IN5O2/c1-15-11-17(12-16(2)21(15)29-9-7-28(6)8-10-29)20(26)13-18-19(25)14-30(22(18)27)23(31)32-24(3,4)5/h11-14H,7-10,26-27H2,1-6H3/b20-13-
InChIKeyQNNOBEIUFIRZKD-MOSHPQCFSA-N
MW551.47 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate

tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate (PubChem CID 167220649) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate
PubChem CID167220649
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC Nametert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate
SMILESCc1cc(/C(N)=C/c2c(I)cn(C(=O)OC(C)(C)C)c2N)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C24H34IN5O2/c1-15-11-17(12-16(2)21(15)29-9-7-28(6)8-10-29)20(26)13-18-19(25)14-30(22(18)27)23(31)32-24(3,4)5/h11-14H,7-10,26-27H2,1-6H3/b20-13-
InChIKeyQNNOBEIUFIRZKD-MOSHPQCFSA-N
XLogP4.28
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-1-carboxylate
CID 167220251
4-[5-amino-4-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-1H-pyrrol-3-yl]-N,N-dimethylbenzamide
CID 167220122
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-iodo-5,7-dihydrofuro[3,4-f]indole-1-carboxylate
CID 176913514
3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1H-pyrrol-2-amine
CID 167220208
tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate
CID 89494182
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
1-O-tert-butyl 6-O-methyl 3-iodoindole-1,6-dicarboxylate
CID 7127827
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
CID 143759275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate (CID 167220649) is tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate is Cc1cc(/C(N)=C/c2c(I)cn(C(=O)OC(C)(C)C)c2N)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate?
The InChIKey is QNNOBEIUFIRZKD-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H34IN5O2/c1-15-11-17(12-16(2)21(15)29-9-7-28(6)8-10-29)20(26)13-18-19(25)14-30(22(18)27)23(31)32-24(3,4)5/h11-14H,7-10,26-27H2,1-6H3/b20-13-.
What are the key properties of tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate?
tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate has a molecular weight of 551.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-iodopyrrole-1-carboxylate is sourced from PubChem (CID 167220649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).