2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone

C33H33Cl2N5O2 — CID 167596739

About 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone

2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone (PubChem CID 167596739) has the molecular formula C33H33Cl2N5O2 and a molecular weight of 602.57 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone
• PubChem CID: 167596739
• Molecular Formula: C33H33Cl2N5O2
• Molecular Weight: 602.57 g/mol
• Exact Mass: 601.20
• IUPAC Name: 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CCNC5)c3Cl)c2Cl)cnc1CN1CC(C)C1
• InChI: InChI=1S/C33H33Cl2N5O2/c1-19-16-40(17-19)18-29-33(42-3)39-28(15-37-29)24-9-5-8-23(32(24)35)22-7-4-6-21(31(22)34)13-30(41)27-12-20(2)25-14-36-11-10-26(25)38-27/h4-9,12,15,19,36H,10-11,13-14,16-18H2,1-3H3
• InChIKey: VRTYHELLYGQMJF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone?

The IUPAC name of 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone (CID 167596739) is 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone.

What is the SMILES notation for 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone?

The canonical SMILES for 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone is COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CCNC5)c3Cl)c2Cl)cnc1CN1CC(C)C1.

What is the InChIKey of 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone?

The InChIKey is VRTYHELLYGQMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N5O2/c1-19-16-40(17-19)18-29-33(42-3)39-28(15-37-29)24-9-5-8-23(32(24)35)22-7-4-6-21(31(22)34)13-30(41)27-12-20(2)25-14-36-11-10-26(25)38-27/h4-9,12,15,19,36H,10-11,13-14,16-18H2,1-3H3.

What are the key properties of 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone?

2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone has a molecular weight of 602.57 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone is sourced from PubChem (CID 167596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).