4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H36FN7O2 — CID 163375699

IUPAC4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
InChIInChI=1S/C30H36FN7O2/c1-6-17-12-24(39)21(31)13-22(17)36-28(32)20-15-35-38-16-19(18-7-8-26(40-5)34-14-18)11-23(38)27(20)37-25-9-10-30(4,33)29(25,2)3/h7-8,11-16,25,37,39H,6,9-10,33H2,1-5H3,(H2,32,36)/t25-,30+/m1/s1
InChIKeyHSSBUKBFDCDEHW-RNAHPLFWSA-N
MW545.66 g/mol
LogP5.17
Rot. Bonds7

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375699) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375699
Molecular FormulaC30H36FN7O2
Molecular Weight545.66 g/mol
Exact Mass545.29
IUPAC Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
InChIInChI=1S/C30H36FN7O2/c1-6-17-12-24(39)21(31)13-22(17)36-28(32)20-15-35-38-16-19(18-7-8-26(40-5)34-14-18)11-23(38)27(20)37-25-9-10-30(4,33)29(25,2)3/h7-8,11-16,25,37,39H,6,9-10,33H2,1-5H3,(H2,32,36)/t25-,30+/m1/s1
InChIKeyHSSBUKBFDCDEHW-RNAHPLFWSA-N
XLogP5.17
TPSA136.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide with MolForge

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Related Compounds

(5S)-1'-[7-(2,4-difluoro-3-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 168943905
(5S)-1''-[7-(2-fluoro-5-methoxy-phenyl)-6-methyl-pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4''-piperidine]-5-amine
CID 168943937
(5S)-1'-[7-(2-fluoro-3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169080082
(5S)-1'-[7-(2-fluoro-3-methoxyphenyl)-6-methylpyrazolo[1,5-a]pyrazin-4-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 169759459
6-[7-(2-Fluoro-3-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-5-methylpyridin-3-amine
CID 70879658
1-[5-(3-fluoro-5-methylphenyl)-3-(5-methoxy-1H-indol-2-yl)pyridazin-4-yl]piperidin-4-amine
CID 135329440
5-(2-fluoro-6-methoxyphenyl)-3-[C-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)carbonimidoyl]-1H-pyrrolo[2,3-c]pyridin-2-ol
CID 156781812
N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374851
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-chloro-5-fluorophenyl)-6-(6-methoxy-3-pyridinyl)-4-[[(1R,3S)-3-(propylamino)cyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375018
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
6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375047

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375699) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccc(OC)nc3)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is HSSBUKBFDCDEHW-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H36FN7O2/c1-6-17-12-24(39)21(31)13-22(17)36-28(32)20-15-35-38-16-19(18-7-8-26(40-5)34-14-18)11-23(38)27(20)37-25-9-10-30(4,33)29(25,2)3/h7-8,11-16,25,37,39H,6,9-10,33H2,1-5H3,(H2,32,36)/t25-,30+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 545.66 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).