2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

C25H33ClN6O3 — CID 42605933

About 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (PubChem CID 42605933) has the molecular formula C25H33ClN6O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• PubChem CID: 42605933
• Molecular Formula: C25H33ClN6O3
• Molecular Weight: 501.03 g/mol
• Exact Mass: 500.23
• IUPAC Name: 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• SMILES: C[C@@H]1C2CC(C[C@H]1Nc1cnn(CC(=O)Nc3ccc(N4CCOCC4)nc3)c(=O)c1Cl)C2(C)C
• InChI: InChI=1S/C25H33ClN6O3/c1-15-18-10-16(25(18,2)3)11-19(15)30-20-13-28-32(24(34)23(20)26)14-22(33)29-17-4-5-21(27-12-17)31-6-8-35-9-7-31/h4-5,12-13,15-16,18-19,30H,6-11,14H2,1-3H3,(H,29,33)/t15-,16?,18?,19-/m1/s1
• InChIKey: XHOUBKOQPDLKNS-JVGQSUMCSA-N
• XLogP: 3.25
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.03
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The IUPAC name of 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (CID 42605933) is 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The canonical SMILES for 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is C[C@@H]1C2CC(C[C@H]1Nc1cnn(CC(=O)Nc3ccc(N4CCOCC4)nc3)c(=O)c1Cl)C2(C)C.

What is the InChIKey of 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The InChIKey is XHOUBKOQPDLKNS-JVGQSUMCSA-N. The full InChI is InChI=1S/C25H33ClN6O3/c1-15-18-10-16(25(18,2)3)11-19(15)30-20-13-28-32(24(34)23(20)26)14-22(33)29-17-4-5-21(27-12-17)31-6-8-35-9-7-31/h4-5,12-13,15-16,18-19,30H,6-11,14H2,1-3H3,(H,29,33)/t15-,16?,18?,19-/m1/s1.

What are the key properties of 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide has a molecular weight of 501.03 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-6-oxo-4-[[(2R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 42605933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).