4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide

C28H36N8O2 — CID 67428510

About 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide

4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide (PubChem CID 67428510) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
• PubChem CID: 67428510
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide
• SMILES: CN1CCn2nc(Nc3cc(N4CCC[C@@H](NC(=O)c5ccc(C6(C)CC6)cc5)C4)nn(C)c3=O)cc2C1
• InChI: InChI=1S/C28H36N8O2/c1-28(10-11-28)20-8-6-19(7-9-20)26(37)29-21-5-4-12-35(17-21)25-16-23(27(38)34(3)32-25)30-24-15-22-18-33(2)13-14-36(22)31-24/h6-9,15-16,21H,4-5,10-14,17-18H2,1-3H3,(H,29,37)(H,30,31)/t21-/m1/s1
• InChIKey: FKFSFNWJOYBQCO-OAQYLSRUSA-N
• XLogP: 2.62
• TPSA: 100.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?

The IUPAC name of 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide (CID 67428510) is 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide.

What is the SMILES notation for 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?

The canonical SMILES for 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide is CN1CCn2nc(Nc3cc(N4CCC[C@@H](NC(=O)c5ccc(C6(C)CC6)cc5)C4)nn(C)c3=O)cc2C1.

What is the InChIKey of 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?

The InChIKey is FKFSFNWJOYBQCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-28(10-11-28)20-8-6-19(7-9-20)26(37)29-21-5-4-12-35(17-21)25-16-23(27(38)34(3)32-25)30-24-15-22-18-33(2)13-14-36(22)31-24/h6-9,15-16,21H,4-5,10-14,17-18H2,1-3H3,(H,29,37)(H,30,31)/t21-/m1/s1.

What are the key properties of 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide?

4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide has a molecular weight of 516.65 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylcyclopropyl)-N-[(3R)-1-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 67428510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).