N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C25H33N7O4 — CID 154605268

About N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 154605268) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 154605268
• Molecular Formula: C25H33N7O4
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.26
• IUPAC Name: N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: CNc1cc(Nc2cccn(C3CCC(OC)CC3)c2=O)nn2c(C(=O)N[C@H]3CC[C@@H]3OC)cnc12
• InChI: InChI=1S/C25H33N7O4/c1-26-19-13-22(28-18-5-4-12-31(25(18)34)15-6-8-16(35-2)9-7-15)30-32-20(14-27-23(19)32)24(33)29-17-10-11-21(17)36-3/h4-5,12-17,21,26H,6-11H2,1-3H3,(H,28,30)(H,29,33)/t15?,16?,17-,21-/m0/s1
• InChIKey: CAUOJKPFLLIFNA-NYFOENAASA-N
• XLogP: 2.71
• TPSA: 123.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 154605268) is N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(C3CCC(OC)CC3)c2=O)nn2c(C(=O)N[C@H]3CC[C@@H]3OC)cnc12.

What is the InChIKey of N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is CAUOJKPFLLIFNA-NYFOENAASA-N. The full InChI is InChI=1S/C25H33N7O4/c1-26-19-13-22(28-18-5-4-12-31(25(18)34)15-6-8-16(35-2)9-7-15)30-32-20(14-27-23(19)32)24(33)29-17-10-11-21(17)36-3/h4-5,12-17,21,26H,6-11H2,1-3H3,(H,28,30)(H,29,33)/t15?,16?,17-,21-/m0/s1.

What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-methoxycyclobutyl]-6-[[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 154605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).