6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

C29H40N8O3 — CID 121335602

About 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine

6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (PubChem CID 121335602) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
• PubChem CID: 121335602
• Molecular Formula: C29H40N8O3
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.32
• IUPAC Name: 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine
• SMILES: CN1CCN(CCOc2cc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)ncn2)CC1
• InChI: InChI=1S/C29H40N8O3/c1-35-8-10-36(11-9-35)12-17-39-28-20-27(32-21-33-28)34-22-2-4-24(5-3-22)40-26-19-23(37-13-15-38-16-14-37)18-25-29(26)31-7-6-30-25/h6-7,18-22,24H,2-5,8-17H2,1H3,(H,32,33,34)
• InChIKey: KDPCZCIISSYWQM-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?

The IUPAC name of 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine (CID 121335602) is 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?

The canonical SMILES for 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is CN1CCN(CCOc2cc(NC3CCC(Oc4cc(N5CCOCC5)cc5nccnc45)CC3)ncn2)CC1.

What is the InChIKey of 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?

The InChIKey is KDPCZCIISSYWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-35-8-10-36(11-9-35)12-17-39-28-20-27(32-21-33-28)34-22-2-4-24(5-3-22)40-26-19-23(37-13-15-38-16-14-37)18-25-29(26)31-7-6-30-25/h6-7,18-22,24H,2-5,8-17H2,1H3,(H,32,33,34).

What are the key properties of 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine?

6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine has a molecular weight of 548.69 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-methylpiperazin-1-yl)ethoxy]-N-[4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 121335602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).