5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine

C29H38N6O4 — CID 90166299

About 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine

5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 90166299) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 90166299
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: COc1cc(COc2cnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)c(OC)c3)nc2)cc(OC)c1
• InChI: InChI=1S/C29H38N6O4/c1-36-24-14-21(15-25(17-24)37-2)20-39-26-18-31-29(32-19-26)33-22-4-5-27(28(16-22)38-3)35-10-6-23(7-11-35)34-12-8-30-9-13-34/h4-5,14-19,23,30H,6-13,20H2,1-3H3,(H,31,32,33)
• InChIKey: VSOPFHFSVRMEEO-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (CID 90166299) is 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(COc2cnc(Nc3ccc(N4CCC(N5CCNCC5)CC4)c(OC)c3)nc2)cc(OC)c1.

What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is VSOPFHFSVRMEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-36-24-14-21(15-25(17-24)37-2)20-39-26-18-31-29(32-19-26)33-22-4-5-27(28(16-22)38-3)35-10-6-23(7-11-35)34-12-8-30-9-13-34/h4-5,14-19,23,30H,6-13,20H2,1-3H3,(H,31,32,33).

What are the key properties of 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?

5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 534.66 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-dimethoxyphenyl)methoxy]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90166299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).