[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate

C27H36N7O3+ — CID 163374903

IUPAC[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate
SMILESC=C/C=C\C(=N\OC)c1cc2c(NCC3CCCN3)c(/C(N)=[NH+]/c3ccc(O)cc3CC)cnn2c1.O
InChIInChI=1S/C27H33N7O2.H2O/c1-4-6-9-24(33-36-3)19-14-25-26(30-15-20-8-7-12-29-20)22(16-31-34(25)17-19)27(28)32-23-11-10-21(35)13-18(23)5-2;/h4,6,9-11,13-14,16-17,20,29-30,35H,1,5,7-8,12,15H2,2-3H3,(H2,28,32);1H2/p+1/b9-6-,33-24-;
InChIKeyBDIQYZBVKIGZPV-WERDEJJTSA-O
MW506.63 g/mol
LogP1.15
Rot. Bonds10

About [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate

[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate (PubChem CID 163374903) has the molecular formula C27H36N7O3+ and a molecular weight of 506.63 g/mol. Its IUPAC name is [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate.

Molecular Properties

Compound Name[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate
PubChem CID163374903
Molecular FormulaC27H36N7O3+
Molecular Weight506.63 g/mol
Exact Mass506.29
IUPAC Name[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate
SMILESC=C/C=C\C(=N\OC)c1cc2c(NCC3CCCN3)c(/C(N)=[NH+]/c3ccc(O)cc3CC)cnn2c1.O
InChIInChI=1S/C27H33N7O2.H2O/c1-4-6-9-24(33-36-3)19-14-25-26(30-15-20-8-7-12-29-20)22(16-31-34(25)17-19)27(28)32-23-11-10-21(35)13-18(23)5-2;/h4,6,9-11,13-14,16-17,20,29-30,35H,1,5,7-8,12,15H2,2-3H3,(H2,28,32);1H2/p+1/b9-6-,33-24-;
InChIKeyBDIQYZBVKIGZPV-WERDEJJTSA-O
XLogP1.15
TPSA154.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(2-ethyl-4-hydroxyphenyl)-6-(1-oxidopyridin-1-ium-2-yl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375858
4-(cyclohexylamino)-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375552
methyl 1-(piperidin-2-ylmethyl)pyrazole-4-carboxylate
CID 84735437
4-[[(5S)-3-azabicyclo[3.1.0]hexan-1-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375024
4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 167079351
1-ethyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119511592
5-methyl-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 107584778
N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-6-(4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375940
1-ethyl-N-[[(2S)-piperidin-2-yl]methyl]pyrazole-4-carboxamide
CID 99776064
5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 119512184
1-(1-ethylpyrazol-4-yl)-2-piperidin-2-ylethanone
CID 79539659
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876

Frequently Asked Questions

What is the IUPAC name of [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate?
The IUPAC name of [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate (CID 163374903) is [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate.
What is the SMILES notation for [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate?
The canonical SMILES for [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate is C=C/C=C\C(=N\OC)c1cc2c(NCC3CCCN3)c(/C(N)=[NH+]/c3ccc(O)cc3CC)cnn2c1.O.
What is the InChIKey of [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate?
The InChIKey is BDIQYZBVKIGZPV-WERDEJJTSA-O. The full InChI is InChI=1S/C27H33N7O2.H2O/c1-4-6-9-24(33-36-3)19-14-25-26(30-15-20-8-7-12-29-20)22(16-31-34(25)17-19)27(28)32-23-11-10-21(35)13-18(23)5-2;/h4,6,9-11,13-14,16-17,20,29-30,35H,1,5,7-8,12,15H2,2-3H3,(H2,28,32);1H2/p+1/b9-6-,33-24-;.
What are the key properties of [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate?
[amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate has a molecular weight of 506.63 g/mol, XLogP of 1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-[(Z)-C-[(1Z)-buta-1,3-dienyl]-N-methoxycarbonimidoyl]-4-(pyrrolidin-2-ylmethylamino)pyrrolo[1,2-b]pyridazin-3-yl]methylidene]-(2-ethyl-4-hydroxyphenyl)azanium;hydrate is sourced from PubChem (CID 163374903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).