N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

C39H44ClN9O2 — CID 170228741

About N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine

N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (PubChem CID 170228741) has the molecular formula C39H44ClN9O2 and a molecular weight of 706.30 g/mol. Its IUPAC name is N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• PubChem CID: 170228741
• Molecular Formula: C39H44ClN9O2
• Molecular Weight: 706.30 g/mol
• Exact Mass: 705.33
• IUPAC Name: N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CCC(C7=NCCC=N7)C6)c(OC)n5)c4Cl)c3C)nc2OC)N1
• InChI: InChI=1S/C39H44ClN9O2/c1-24-12-13-27(46-24)18-41-19-34-38(50-3)47-32(20-44-34)29-9-5-8-28(25(29)2)30-10-6-11-31(36(30)40)33-21-45-35(39(48-33)51-4)23-49-17-14-26(22-49)37-42-15-7-16-43-37/h5-6,8-11,15,20-21,26-27,41,46H,1,7,12-14,16-19,22-23H2,2-4H3/t26?,27-/m0/s1
• InChIKey: NXFFNHKSFQOYTO-GEVKEYJPSA-N
• XLogP: 6.30
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.30
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The IUPAC name of N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (CID 170228741) is N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

What is the SMILES notation for N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The canonical SMILES for N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CCC(C7=NCCC=N7)C6)c(OC)n5)c4Cl)c3C)nc2OC)N1.

What is the InChIKey of N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

The InChIKey is NXFFNHKSFQOYTO-GEVKEYJPSA-N. The full InChI is InChI=1S/C39H44ClN9O2/c1-24-12-13-27(46-24)18-41-19-34-38(50-3)47-32(20-44-34)29-9-5-8-28(25(29)2)30-10-6-11-31(36(30)40)33-21-45-35(39(48-33)51-4)23-49-17-14-26(22-49)37-42-15-7-16-43-37/h5-6,8-11,15,20-21,26-27,41,46H,1,7,12-14,16-19,22-23H2,2-4H3/t26?,27-/m0/s1.

What are the key properties of N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine?

N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine has a molecular weight of 706.30 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-chloro-3-[5-[[3-(4,5-dihydropyrimidin-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is sourced from PubChem (CID 170228741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).