N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

C35H41ClN8O2 — CID 170228057

About N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (PubChem CID 170228057) has the molecular formula C35H41ClN8O2 and a molecular weight of 641.22 g/mol. Its IUPAC name is N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• PubChem CID: 170228057
• Molecular Formula: C35H41ClN8O2
• Molecular Weight: 641.22 g/mol
• Exact Mass: 640.30
• IUPAC Name: N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@H]6CCN6)c(OC)n5)c4C)c3Cl)nc2OC)N1
• InChI: InChI=1S/C35H41ClN8O2/c1-21-11-12-24(42-21)16-38-18-32-35(46-4)44-30(20-41-32)28-10-6-9-27(33(28)36)25-7-5-8-26(22(25)2)29-19-40-31(34(43-29)45-3)17-37-15-23-13-14-39-23/h5-10,19-20,23-24,37-39,42H,1,11-18H2,2-4H3/t23-,24+/m1/s1
• InChIKey: SNBUHEMJRDFNPG-RPWUZVMVSA-N
• XLogP: 5.05
• TPSA: 118.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.22
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The IUPAC name of N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (CID 170228057) is N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

What is the SMILES notation for N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The canonical SMILES for N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNC[C@H]6CCN6)c(OC)n5)c4C)c3Cl)nc2OC)N1.

What is the InChIKey of N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The InChIKey is SNBUHEMJRDFNPG-RPWUZVMVSA-N. The full InChI is InChI=1S/C35H41ClN8O2/c1-21-11-12-24(42-21)16-38-18-32-35(46-4)44-30(20-41-32)28-10-6-9-27(33(28)36)25-7-5-8-26(22(25)2)29-19-40-31(34(43-29)45-3)17-37-15-23-13-14-39-23/h5-10,19-20,23-24,37-39,42H,1,11-18H2,2-4H3/t23-,24+/m1/s1.

What are the key properties of N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine has a molecular weight of 641.22 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[3-[5-[[[(2R)-azetidin-2-yl]methylamino]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is sourced from PubChem (CID 170228057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).