5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

C34H34ClN7O3 — CID 177215129

About 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one

5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (PubChem CID 177215129) has the molecular formula C34H34ClN7O3 and a molecular weight of 624.15 g/mol. Its IUPAC name is 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• PubChem CID: 177215129
• Molecular Formula: C34H34ClN7O3
• Molecular Weight: 624.15 g/mol
• Exact Mass: 623.24
• IUPAC Name: 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3C)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H34ClN7O3/c1-19-15-22-17-37-42(3)34(44)30(22)32(38-19)40-27-10-6-7-24(20(27)2)25-8-5-9-26(31(25)35)28-13-11-21(33(41-28)45-4)16-36-18-23-12-14-29(43)39-23/h5-11,13,15,17,23,36H,12,14,16,18H2,1-4H3,(H,38,40)(H,39,43)/t23-/m1/s1
• InChIKey: PUBAURXCONTEEN-HSZRJFAPSA-N
• XLogP: 5.45
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.15
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The IUPAC name of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one (CID 177215129) is 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one.

What is the SMILES notation for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The canonical SMILES for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5cnn(C)c(=O)c45)c3C)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

The InChIKey is PUBAURXCONTEEN-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H34ClN7O3/c1-19-15-22-17-37-42(3)34(44)30(22)32(38-19)40-27-10-6-7-24(20(27)2)25-8-5-9-26(31(25)35)28-13-11-21(33(41-28)45-4)16-36-18-23-12-14-29(43)39-23/h5-11,13,15,17,23,36H,12,14,16,18H2,1-4H3,(H,38,40)(H,39,43)/t23-/m1/s1.

What are the key properties of 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one?

5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one has a molecular weight of 624.15 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylanilino]-3,7-dimethylpyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 177215129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).