tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate

C24H30FN7O2 — CID 172601505

IUPACtert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1cn2cc(/C(N)=N/c3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cn3)cc(F)c2n1
InChIInChI=1S/C24H30FN7O2/c1-16-14-32-15-17(12-19(25)22(32)28-16)21(26)29-20-7-6-18(13-27-20)30-8-5-9-31(11-10-30)23(33)34-24(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3,(H2,26,27,29)
InChIKeyNFLONNNBYBVUEA-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 172601505) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID172601505
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Nametert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCc1cn2cc(/C(N)=N/c3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cn3)cc(F)c2n1
InChIInChI=1S/C24H30FN7O2/c1-16-14-32-15-17(12-19(25)22(32)28-16)21(26)29-20-7-6-18(13-27-20)30-8-5-9-31(11-10-30)23(33)34-24(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3,(H2,26,27,29)
InChIKeyNFLONNNBYBVUEA-UHFFFAOYSA-N
XLogP3.66
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[6-[(Z)-[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 172601560
tert-butyl 3-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172601531
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 4-[6-(aminomethylideneamino)-3-pyridinyl]piperazine-1-carboxylate;2,6,8-trimethylimidazo[1,2-a]pyridine
CID 172601521
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[6-[[1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methylprop-1-enyl]amino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 168888282
tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]piperazine-1-carboxylate;ethane
CID 172601447
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-methylcarbamoyl]-2-methylindazol-4-yl]piperazine-1-carboxylate
CID 167501943
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate (CID 172601505) is tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate is Cc1cn2cc(/C(N)=N/c3ccc(N4CCCN(C(=O)OC(C)(C)C)CC4)cn3)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is NFLONNNBYBVUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-16-14-32-15-17(12-19(25)22(32)28-16)21(26)29-20-7-6-18(13-27-20)30-8-5-9-31(11-10-30)23(33)34-24(2,3)4/h6-7,12-15H,5,8-11H2,1-4H3,(H2,26,27,29).
What are the key properties of tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[amino-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)methylidene]amino]-3-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 172601505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).