[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H31Cl2N5O2 — CID 91099526

About [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 91099526) has the molecular formula C28H31Cl2N5O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 91099526
• Molecular Formula: C28H31Cl2N5O2
• Molecular Weight: 540.50 g/mol
• Exact Mass: 539.19
• IUPAC Name: [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)nc1OCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H31Cl2N5O2/c29-23-4-3-5-24(30)22(23)12-17-37-27-26(31)32-18-25(33-27)19-6-8-20(9-7-19)28(36)35-15-10-21(11-16-35)34-13-1-2-14-34/h3-9,18,21H,1-2,10-17H2,(H2,31,32)
• InChIKey: ARVRUGASTZUQPS-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 91099526) is [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)nc1OCCc1c(Cl)cccc1Cl.

What is the InChIKey of [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is ARVRUGASTZUQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O2/c29-23-4-3-5-24(30)22(23)12-17-37-27-26(31)32-18-25(33-27)19-6-8-20(9-7-19)28(36)35-15-10-21(11-16-35)34-13-1-2-14-34/h3-9,18,21H,1-2,10-17H2,(H2,31,32).

What are the key properties of [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 540.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-6-[2-(2,6-dichlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 91099526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).