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

C25H31FN8O4 — CID 176741526

IUPACtert-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
SMILESC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(CO)nn3c2)c1N
InChIInChI=1S/C25H31FN8O4/c1-25(2,3)38-24(37)33-9-7-32(8-10-33)19-6-5-16(21(27)17(19)12-28-4)23(36)29-15-11-18(26)22-30-20(14-35)31-34(22)13-15/h5-6,11-13,35H,7-10,14,27H2,1-4H3,(H,29,36)/b28-12+
InChIKeyNPECJXVVQWFCOG-KVSWJAHQSA-N
MW526.57 g/mol
LogP2.30
Rot. Bonds5

About 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

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 (PubChem CID 176741526) has the molecular formula C25H31FN8O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176741526
Molecular FormulaC25H31FN8O4
Molecular Weight526.57 g/mol
Exact Mass526.25
IUPAC Nametert-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
SMILESC/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(CO)nn3c2)c1N
InChIInChI=1S/C25H31FN8O4/c1-25(2,3)38-24(37)33-9-7-32(8-10-33)19-6-5-16(21(27)17(19)12-28-4)23(36)29-15-11-18(26)22-30-20(14-35)31-34(22)13-15/h5-6,11-13,35H,7-10,14,27H2,1-4H3,(H,29,36)/b28-12+
InChIKeyNPECJXVVQWFCOG-KVSWJAHQSA-N
XLogP2.30
TPSA150.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[3-amino-4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methanimidoylphenyl]piperazine-1-carboxylate
CID 176741539
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-[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
2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 176741560
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-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741555
tert-butyl 4-[4-amino-3-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]phenyl]piperazine-1-carboxylate
CID 156888251
tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741633
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-[4-[(4-bromo-2-fluorobenzoyl)amino]-2-methylphenyl]piperazine-1-carboxylate
CID 165119122
2-amino-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-(methyliminomethyl)-4-piperidin-4-ylbenzamide
CID 170380599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/c1c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(C(=O)Nc2cc(F)c3nc(CO)nn3c2)c1N.
What is the InChIKey of 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?
The InChIKey is NPECJXVVQWFCOG-KVSWJAHQSA-N. The full InChI is InChI=1S/C25H31FN8O4/c1-25(2,3)38-24(37)33-9-7-32(8-10-33)19-6-5-16(21(27)17(19)12-28-4)23(36)29-15-11-18(26)22-30-20(14-35)31-34(22)13-15/h5-6,11-13,35H,7-10,14,27H2,1-4H3,(H,29,36)/b28-12+.
What are the key properties of 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?
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 has a molecular weight of 526.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176741526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).