N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine

C32H34Cl2N6O2 — CID 170231781

About N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine

N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine (PubChem CID 170231781) has the molecular formula C32H34Cl2N6O2 and a molecular weight of 605.57 g/mol. Its IUPAC name is N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine.

Molecular Properties

• Compound Name: N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
• PubChem CID: 170231781
• Molecular Formula: C32H34Cl2N6O2
• Molecular Weight: 605.57 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC1CCC1
• InChI: InChI=1S/C32H34Cl2N6O2/c1-41-31-27(17-35-19-7-3-8-19)37-15-25(39-31)23-13-5-11-21(29(23)33)22-12-6-14-24(30(22)34)26-16-38-28(32(40-26)42-2)18-36-20-9-4-10-20/h5-6,11-16,19-20,35-36H,3-4,7-10,17-18H2,1-2H3
• InChIKey: NLEZNIJTZKHRRG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 94.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine?

The IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine (CID 170231781) is N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine.

What is the SMILES notation for N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine?

The canonical SMILES for N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC1CCC1.

What is the InChIKey of N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine?

The InChIKey is NLEZNIJTZKHRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O2/c1-41-31-27(17-35-19-7-3-8-19)37-15-25(39-31)23-13-5-11-21(29(23)33)22-12-6-14-24(30(22)34)26-16-38-28(32(40-26)42-2)18-36-20-9-4-10-20/h5-6,11-16,19-20,35-36H,3-4,7-10,17-18H2,1-2H3.

What are the key properties of N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine?

N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine has a molecular weight of 605.57 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine is sourced from PubChem (CID 170231781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).