tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

C26H31N5O2 — CID 89292775

IUPACtert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2N)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-15-13-30(14-16-31)24-22(27)18-23(29-24)20-11-12-28-21(17-20)10-9-19-7-5-4-6-8-19/h4-12,17-18,29H,13-16,27H2,1-3H3/b10-9+
InChIKeyIGFOLAGNDFERQC-MDZDMXLPSA-N
MW445.57 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (PubChem CID 89292775) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
PubChem CID89292775
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Nametert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2N)CC1
InChIInChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-15-13-30(14-16-31)24-22(27)18-23(29-24)20-11-12-28-21(17-20)10-9-19-7-5-4-6-8-19/h4-12,17-18,29H,13-16,27H2,1-3H3/b10-9+
InChIKeyIGFOLAGNDFERQC-MDZDMXLPSA-N
XLogP4.89
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 68713676
tert-butyl 4-[3-carbamoyl-5-[2-(2-phenylethenyl)-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 68714892
tert-butyl 4-[3-carbamoyl-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 59292162
tert-butyl 4-[3-amino-5-(2-quinolin-3-yl-4-pyridinyl)-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123178
tert-butyl 4-[3-amino-5-[2-[3-(dimethylamino)phenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123044
tert-butyl 4-[3-cyano-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 59292163
tert-butyl 4-[3-amino-5-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate
CID 71123034
2-piperazin-1-yl-5-[2-[(E)-2-pyridin-2-ylethenyl]-4-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 141199785
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate (CID 89292775) is tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2N)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
The InChIKey is IGFOLAGNDFERQC-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,3)33-25(32)31-15-13-30(14-16-31)24-22(27)18-23(29-24)20-11-12-28-21(17-20)10-9-19-7-5-4-6-8-19/h4-12,17-18,29H,13-16,27H2,1-3H3/b10-9+.
What are the key properties of tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-5-[2-[(E)-2-phenylethenyl]-4-pyridinyl]-1H-pyrrol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 89292775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).