5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H38Cl2N8O3 — CID 166693112

About 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166693112) has the molecular formula C37H38Cl2N8O3 and a molecular weight of 713.67 g/mol. Its IUPAC name is 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166693112
• Molecular Formula: C37H38Cl2N8O3
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.24
• IUPAC Name: 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CNCC6CCC(=O)N6)c(C)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H38Cl2N8O3/c1-21-30(19-41-18-25-11-14-33(49)44-25)36-42-16-23(20-47(36)46-21)26-5-3-6-27(34(26)38)28-7-4-8-29(35(28)39)31-12-9-22(37(45-31)50-2)15-40-17-24-10-13-32(48)43-24/h3-9,12,16,20,24-25,40-41H,10-11,13-15,17-19H2,1-2H3,(H,43,48)(H,44,49)
• InChIKey: MHIRISREDDTJFG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 134.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166693112) is 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc5c(CNCC6CCC(=O)N6)c(C)nn5c4)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is MHIRISREDDTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2N8O3/c1-21-30(19-41-18-25-11-14-33(49)44-25)36-42-16-23(20-47(36)46-21)26-5-3-6-27(34(26)38)28-7-4-8-29(35(28)39)31-12-9-22(37(45-31)50-2)15-40-17-24-10-13-32(48)43-24/h3-9,12,16,20,24-25,40-41H,10-11,13-15,17-19H2,1-2H3,(H,43,48)(H,44,49).

What are the key properties of 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 713.67 g/mol, XLogP of 5.49, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-[2-chloro-3-[2-chloro-3-[2-methyl-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166693112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).