N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine

C31H34Cl2N6O3 — CID 170232299

About N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine

N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine (PubChem CID 170232299) has the molecular formula C31H34Cl2N6O3 and a molecular weight of 609.56 g/mol. Its IUPAC name is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine.

Molecular Properties

• Compound Name: N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
• PubChem CID: 170232299
• Molecular Formula: C31H34Cl2N6O3
• Molecular Weight: 609.56 g/mol
• Exact Mass: 608.21
• IUPAC Name: N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine
• SMILES: CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(OC)C5)c(OC)n4)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C31H34Cl2N6O3/c1-34-14-26-30(41-3)38-24(16-36-26)22-9-5-7-20(28(22)32)21-8-6-10-23(29(21)33)25-17-37-27(31(39-25)42-4)15-35-13-18-11-19(12-18)40-2/h5-10,16-19,34-35H,11-15H2,1-4H3
• InChIKey: PLIBLDCMUQLNHR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 103.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine?

The IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine (CID 170232299) is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine.

What is the SMILES notation for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine?

The canonical SMILES for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine is CNCc1ncc(-c2cccc(-c3cccc(-c4cnc(CNCC5CC(OC)C5)c(OC)n4)c3Cl)c2Cl)nc1OC.

What is the InChIKey of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine?

The InChIKey is PLIBLDCMUQLNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N6O3/c1-34-14-26-30(41-3)38-24(16-36-26)22-9-5-7-20(28(22)32)21-8-6-10-23(29(21)33)25-17-37-27(31(39-25)42-4)15-35-13-18-11-19(12-18)40-2/h5-10,16-19,34-35H,11-15H2,1-4H3.

What are the key properties of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine?

N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine has a molecular weight of 609.56 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(methylaminomethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-(3-methoxycyclobutyl)methanamine is sourced from PubChem (CID 170232299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).