6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H30N6O2 — CID 163374992

IUPAC6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3CN)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C27H30N6O2/c1-2-17-11-21(34)7-8-24(17)32-27(29)23-14-30-33-15-19(22-6-4-3-5-18(22)13-28)12-25(33)26(23)31-20-9-10-35-16-20/h3-8,11-12,14-15,20,31,34H,2,9-10,13,16,28H2,1H3,(H2,29,32)/t20-/m0/s1
InChIKeyHHAONJVGRFWTRF-FQEVSTJZSA-N
MW470.58 g/mol
LogP3.97
Rot. Bonds7

About 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374992) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374992
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3CN)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C27H30N6O2/c1-2-17-11-21(34)7-8-24(17)32-27(29)23-14-30-33-15-19(22-6-4-3-5-18(22)13-28)12-25(33)26(23)31-20-9-10-35-16-20/h3-8,11-12,14-15,20,31,34H,2,9-10,13,16,28H2,1H3,(H2,29,32)/t20-/m0/s1
InChIKeyHHAONJVGRFWTRF-FQEVSTJZSA-N
XLogP3.97
TPSA123.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol
CID 16188061
2-[5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol
CID 137641135
3-[5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-(3-methyl-2H-indazol-5-yl)-2-pyridinyl]phenol
CID 137661196
US11535611, Example 48
CID 150945753
1h-Indol-5-ol,2-[4-amino-1-(1-methylethyl)-1h-pyrazolo[4,3-c]pyridin-3-yl]-
CID 135867811
US11535611, Example 37
CID 154640940
5-[3-(difluoromethoxy)phenyl]-N-(oxolan-3-yl)-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
CID 142608392
N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfinyl)phenyl]-4-(oxolan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374857
N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374862
N'-(2-ethyl-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374915
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374942
4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375019

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374992) is 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccccc3CN)cc2c1N[C@H]1CCOC1.
What is the InChIKey of 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is HHAONJVGRFWTRF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-2-17-11-21(34)7-8-24(17)32-27(29)23-14-30-33-15-19(22-6-4-3-5-18(22)13-28)12-25(33)26(23)31-20-9-10-35-16-20/h3-8,11-12,14-15,20,31,34H,2,9-10,13,16,28H2,1H3,(H2,29,32)/t20-/m0/s1.
What are the key properties of 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 470.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)phenyl]-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).