5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one

C32H29Cl2N7O3 — CID 177215804

About 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215804) has the molecular formula C32H29Cl2N7O3 and a molecular weight of 630.54 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215804
• Molecular Formula: C32H29Cl2N7O3
• Molecular Weight: 630.54 g/mol
• Exact Mass: 629.17
• IUPAC Name: 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C32H29Cl2N7O3/c1-41-32(43)27-18(16-37-41)13-14-36-30(27)39-25-8-4-6-22(29(25)34)21-5-3-7-23(28(21)33)24-11-9-19(31(40-24)44-2)15-35-17-20-10-12-26(42)38-20/h3-9,11,13-14,16,20,35H,10,12,15,17H2,1-2H3,(H,36,39)(H,38,42)
• InChIKey: XQPYGQWGWFXWCY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.54
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one (CID 177215804) is 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nccc5cnn(C)c(=O)c45)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is XQPYGQWGWFXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N7O3/c1-41-32(43)27-18(16-37-41)13-14-36-30(27)39-25-8-4-6-22(29(25)34)21-5-3-7-23(28(21)33)24-11-9-19(31(40-24)44-2)15-35-17-20-10-12-26(42)38-20/h3-9,11,13-14,16,20,35H,10,12,15,17H2,1-2H3,(H,36,39)(H,38,42).

What are the key properties of 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one?

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 630.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).