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

C25H37N5O2 — CID 167220251

IUPACtert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c(N)c1/C=C(\N)c1cc(C)c(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C25H37N5O2/c1-16-12-19(13-17(2)22(16)29-10-8-28(7)9-11-29)21(26)14-20-18(3)15-30(23(20)27)24(31)32-25(4,5)6/h12-15H,8-11,26-27H2,1-7H3/b21-14-
InChIKeyVGLAAOZZCHNFGE-STZFKDTASA-N
MW439.60 g/mol
LogP3.99
Rot. Bonds3

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

tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-1-carboxylate (PubChem CID 167220251) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 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-methylpyrrole-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-methylpyrrole-1-carboxylate
PubChem CID167220251
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Nametert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)c(N)c1/C=C(\N)c1cc(C)c(N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C25H37N5O2/c1-16-12-19(13-17(2)22(16)29-10-8-28(7)9-11-29)21(26)14-20-18(3)15-30(23(20)27)24(31)32-25(4,5)6/h12-15H,8-11,26-27H2,1-7H3/b21-14-
InChIKeyVGLAAOZZCHNFGE-STZFKDTASA-N
XLogP3.99
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-iodopyrrole-1-carboxylate
CID 167220649
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
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
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 5-ethenyl-3-[4-(4-methylpiperazin-1-yl)phenyl]indole-1-carboxylate
CID 89494182
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361

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-methylpyrrole-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-methylpyrrole-1-carboxylate (CID 167220251) is tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-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-methylpyrrole-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-methylpyrrole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c(N)c1/C=C(\N)c1cc(C)c(N2CCN(C)CC2)c(C)c1.
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-methylpyrrole-1-carboxylate?
The InChIKey is VGLAAOZZCHNFGE-STZFKDTASA-N. The full InChI is InChI=1S/C25H37N5O2/c1-16-12-19(13-17(2)22(16)29-10-8-28(7)9-11-29)21(26)14-20-18(3)15-30(23(20)27)24(31)32-25(4,5)6/h12-15H,8-11,26-27H2,1-7H3/b21-14-.
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-methylpyrrole-1-carboxylate?
tert-butyl 2-amino-3-[(Z)-2-amino-2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]ethenyl]-4-methylpyrrole-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 3.99, 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-methylpyrrole-1-carboxylate is sourced from PubChem (CID 167220251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).