1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine

C29H30Cl2N6O2 — CID 170227009

About 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine

1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine (PubChem CID 170227009) has the molecular formula C29H30Cl2N6O2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
• PubChem CID: 170227009
• Molecular Formula: C29H30Cl2N6O2
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
• SMILES: CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CN5CCCC5)c(OC)n4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C29H30Cl2N6O2/c1-32-14-24-28(38-2)35-22(15-33-24)20-10-6-8-18(26(20)30)19-9-7-11-21(27(19)31)23-16-34-25(29(36-23)39-3)17-37-12-4-5-13-37/h6-11,15-16,32H,4-5,12-14,17H2,1-3H3
• InChIKey: RSHUTSGHUDFTBK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine?

The IUPAC name of 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine (CID 170227009) is 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine?

The canonical SMILES for 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine is CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CN5CCCC5)c(OC)n4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine?

The InChIKey is RSHUTSGHUDFTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O2/c1-32-14-24-28(38-2)35-22(15-33-24)20-10-6-8-18(26(20)30)19-9-7-11-21(27(19)31)23-16-34-25(29(36-23)39-3)17-37-12-4-5-13-37/h6-11,15-16,32H,4-5,12-14,17H2,1-3H3.

What are the key properties of 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine?

1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine has a molecular weight of 565.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 170227009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).