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

C27H30N6O3 — CID 163375082

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

N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375082) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375082
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3OC)cc2c1N[C@H]1CCOC1
• InChI: InChI=1S/C27H30N6O3/c1-4-17-11-20(34)6-8-23(17)32-26(28)22-13-29-33-14-18(21-7-5-16(2)30-27(21)35-3)12-24(33)25(22)31-19-9-10-36-15-19/h5-8,11-14,19,31,34H,4,9-10,15H2,1-3H3,(H2,28,32)/t19-/m0/s1
• InChIKey: WSGMOSDDLZYIMT-IBGZPJMESA-N
• XLogP: 4.22
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375082) is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3OC)cc2c1N[C@H]1CCOC1.

What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is WSGMOSDDLZYIMT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N6O3/c1-4-17-11-20(34)6-8-23(17)32-26(28)22-13-29-33-14-18(21-7-5-16(2)30-27(21)35-3)12-24(33)25(22)31-19-9-10-36-15-19/h5-8,11-14,19,31,34H,4,9-10,15H2,1-3H3,(H2,28,32)/t19-/m0/s1.

What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 486.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-methoxy-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).