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

C38H41Cl2N9O2 — CID 170228723

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

N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (PubChem CID 170228723) has the molecular formula C38H41Cl2N9O2 and a molecular weight of 726.71 g/mol. Its IUPAC name is N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• PubChem CID: 170228723
• Molecular Formula: C38H41Cl2N9O2
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.28
• IUPAC Name: N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CCC(C7=CNCC=N7)C6)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
• InChI: InChI=1S/C38H41Cl2N9O2/c1-23-10-11-25(46-23)16-42-18-33-37(50-2)47-31(19-44-33)28-8-4-6-26(35(28)39)27-7-5-9-29(36(27)40)32-20-45-34(38(48-32)51-3)22-49-15-12-24(21-49)30-17-41-13-14-43-30/h4-9,14,17,19-20,24-25,41-42,46H,1,10-13,15-16,18,21-22H2,2-3H3/t24?,25-/m0/s1
• InChIKey: JESFEZKFHOQDMP-BBMPLOMVSA-N
• XLogP: 6.28
• TPSA: 121.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine (CID 170228723) is N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine.

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

The canonical SMILES for N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CCC(C7=CNCC=N7)C6)c(OC)n5)c4Cl)c3Cl)nc2OC)N1.

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

The InChIKey is JESFEZKFHOQDMP-BBMPLOMVSA-N. The full InChI is InChI=1S/C38H41Cl2N9O2/c1-23-10-11-25(46-23)16-42-18-33-37(50-2)47-31(19-44-33)28-8-4-6-26(35(28)39)27-7-5-9-29(36(27)40)32-20-45-34(38(48-32)51-3)22-49-15-12-24(21-49)30-17-41-13-14-43-30/h4-9,14,17,19-20,24-25,41-42,46H,1,10-13,15-16,18,21-22H2,2-3H3/t24?,25-/m0/s1.

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

N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine has a molecular weight of 726.71 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(1,2-dihydropyrazin-5-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(2S)-5-methylidenepyrrolidin-2-yl]methanamine is sourced from PubChem (CID 170228723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).