(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C32H32Cl2N8O3 — CID 177215151

About (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 177215151) has the molecular formula C32H32Cl2N8O3 and a molecular weight of 647.57 g/mol. Its IUPAC name is (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 177215151
• Molecular Formula: C32H32Cl2N8O3
• Molecular Weight: 647.57 g/mol
• Exact Mass: 646.20
• IUPAC Name: (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4C(O)N(C)N=C5)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C32H32Cl2N8O3/c1-17-12-18-13-37-42(2)32(44)27(18)30(38-17)40-23-9-5-7-21(29(23)34)20-6-4-8-22(28(20)33)24-16-36-25(31(41-24)45-3)15-35-14-19-10-11-26(43)39-19/h4-9,12-13,16,19,32,35,44H,10-11,14-15H2,1-3H3,(H,38,40)(H,39,43)/t19-,32?/m1/s1
• InChIKey: RIHYQMKYIAPZLC-XHYMPFLFSA-N
• XLogP: 5.21
• TPSA: 136.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 177215151) is (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(Nc4nc(C)cc5c4C(O)N(C)N=C5)c3Cl)c2Cl)cnc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is RIHYQMKYIAPZLC-XHYMPFLFSA-N. The full InChI is InChI=1S/C32H32Cl2N8O3/c1-17-12-18-13-37-42(2)32(44)27(18)30(38-17)40-23-9-5-7-21(29(23)34)20-6-4-8-22(28(20)33)24-16-36-25(31(41-24)45-3)15-35-14-19-10-11-26(43)39-19/h4-9,12-13,16,19,32,35,44H,10-11,14-15H2,1-3H3,(H,38,40)(H,39,43)/t19-,32?/m1/s1.

What are the key properties of (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 647.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[(4-hydroxy-3,7-dimethyl-4H-pyrido[3,4-d]pyridazin-5-yl)amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 177215151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).