N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine

C35H39Cl2N5O4 — CID 161030357

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

N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine (PubChem CID 161030357) has the molecular formula C35H39Cl2N5O4 and a molecular weight of 664.63 g/mol. Its IUPAC name is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine
• PubChem CID: 161030357
• Molecular Formula: C35H39Cl2N5O4
• Molecular Weight: 664.63 g/mol
• Exact Mass: 663.24
• IUPAC Name: N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@H]1CCOC1
• InChI: InChI=1S/C35H39Cl2N5O4/c1-43-34-28(11-3-6-22-12-14-45-20-22)39-18-29(41-34)26-9-4-7-24(32(26)36)25-8-5-10-27(33(25)37)30-19-40-31(35(42-30)44-2)17-38-16-23-13-15-46-21-23/h4-5,7-10,18-19,22-23,38H,3,6,11-17,20-21H2,1-2H3/t22-,23+/m0/s1
• InChIKey: TZNLENUWUMKIBU-XZOQPEGZSA-N
• XLogP: 7.08
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
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-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine?

The IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine (CID 161030357) is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine.

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

The canonical SMILES for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CCC[C@H]1CCOC1.

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

The InChIKey is TZNLENUWUMKIBU-XZOQPEGZSA-N. The full InChI is InChI=1S/C35H39Cl2N5O4/c1-43-34-28(11-3-6-22-12-14-45-20-22)39-18-29(41-34)26-9-4-7-24(32(26)36)25-8-5-10-27(33(25)37)30-19-40-31(35(42-30)44-2)17-38-16-23-13-15-46-21-23/h4-5,7-10,18-19,22-23,38H,3,6,11-17,20-21H2,1-2H3/t22-,23+/m0/s1.

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

N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine has a molecular weight of 664.63 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 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-[3-[(3S)-oxolan-3-yl]propyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3S)-oxolan-3-yl]methanamine is sourced from PubChem (CID 161030357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).