tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate

C25H30FN7O3 — CID 176741539

IUPACtert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(C)cn3c2)c1N
InChIInChI=1S/C25H30FN7O3/c1-15-13-33-14-16(11-19(26)22(33)29-15)30-23(34)17-5-6-20(18(12-27)21(17)28)31-7-9-32(10-8-31)24(35)36-25(2,3)4/h5-6,11-14,27H,7-10,28H2,1-4H3,(H,30,34)/b27-12+
InChIKeyGRMLXOFILXDJCN-KKMKTNMSSA-N
MW495.56 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate (PubChem CID 176741539) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
PubChem CID176741539
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Nametert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(C)cn3c2)c1N
InChIInChI=1S/C25H30FN7O3/c1-15-13-33-14-16(11-19(26)22(33)29-15)30-23(34)17-5-6-20(18(12-27)21(17)28)31-7-9-32(10-8-31)24(35)36-25(2,3)4/h5-6,11-14,27H,7-10,28H2,1-4H3,(H,30,34)/b27-12+
InChIKeyGRMLXOFILXDJCN-KKMKTNMSSA-N
XLogP3.67
TPSA129.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
CID 175593388
tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741514
2-amino-3-(2,2-difluoropropyliminomethyl)-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-piperazin-1-ylbenzamide
CID 176741587
tert-butyl 4-[3-amino-4-[[8-fluoro-2-(hydroxymethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamoyl]-2-(methyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741526
tert-butyl 4-[6-fluoro-7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
CID 175593444
tert-butyl 4-[2-[[3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[1.1.1]pentanyl]methyl]-7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]indazol-4-yl]piperazine-1-carboxylate;hydrofluoride
CID 171854224
tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
CID 167500169
tert-butyl 4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175586818
tert-butyl (2S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-3-methoxy-2-methylquinoxalin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175586868
2-amino-N-[8-fluoro-2-(hydroxymethyl)imidazo[1,2-a]pyridin-6-yl]-3-(methyliminomethyl)-4-piperazin-1-ylbenzamide
CID 176741437
tert-butyl 4-[6-[1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)ethenylamino]-3-pyridinyl]piperazine-1-carboxylate
CID 168888330
tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167500543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate (CID 176741539) is tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate is [H]/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(C)cn3c2)c1N.
What is the InChIKey of tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate?
The InChIKey is GRMLXOFILXDJCN-KKMKTNMSSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-15-13-33-14-16(11-19(26)22(33)29-15)30-23(34)17-5-6-20(18(12-27)21(17)28)31-7-9-32(10-8-31)24(35)36-25(2,3)4/h5-6,11-14,27H,7-10,28H2,1-4H3,(H,30,34)/b27-12+.
What are the key properties of tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176741539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).