tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate

C24H33N7O3 — CID 163672734

IUPACtert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESC/N=C/C(=CN)c1ccc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nn2)nc1OC
InChIInChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)31-12-10-17(11-13-31)27-21-9-8-20(29-30-21)19-7-6-18(22(28-19)33-5)16(14-25)15-26-4/h6-9,14-15,17H,10-13,25H2,1-5H3,(H,27,30)/b16-14?,26-15+
InChIKeyOWOJUJHGMZLRMU-NGRCWULRSA-N
MW467.57 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 163672734) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
PubChem CID163672734
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Nametert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
SMILESC/N=C/C(=CN)c1ccc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nn2)nc1OC
InChIInChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)31-12-10-17(11-13-31)27-21-9-8-20(29-30-21)19-7-6-18(22(28-19)33-5)16(14-25)15-26-4/h6-9,14-15,17H,10-13,25H2,1-5H3,(H,27,30)/b16-14?,26-15+
InChIKeyOWOJUJHGMZLRMU-NGRCWULRSA-N
XLogP3.36
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170519243
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;N-piperidin-1-ium-4-yl-5-(trifluoromethyl)pyridin-2-amine;chloride
CID 158175517
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate (CID 163672734) is tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate is C/N=C/C(=CN)c1ccc(-c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3)nn2)nc1OC.
What is the InChIKey of tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is OWOJUJHGMZLRMU-NGRCWULRSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-24(2,3)34-23(32)31-12-10-17(11-13-31)27-21-9-8-20(29-30-21)19-7-6-18(22(28-19)33-5)16(14-25)15-26-4/h6-9,14-15,17H,10-13,25H2,1-5H3,(H,27,30)/b16-14?,26-15+.
What are the key properties of tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163672734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).