5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C30H40N6O3 — CID 90164013

About 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 90164013) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 90164013
• Molecular Formula: C30H40N6O3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.32
• IUPAC Name: 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(C)cc(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c1
• InChI: InChI=1S/C30H40N6O3/c1-22-15-23(17-26(16-22)37-3)21-39-27-19-31-30(32-20-27)33-24-5-6-28(29(18-24)38-4)36-9-7-25(8-10-36)35-13-11-34(2)12-14-35/h5-6,15-20,25H,7-14,21H2,1-4H3,(H,31,32,33)
• InChIKey: JNYHCTNWEYFGAA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 90164013) is 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(C)cc(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)c1.

What is the InChIKey of 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is JNYHCTNWEYFGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-22-15-23(17-26(16-22)37-3)21-39-27-19-31-30(32-20-27)33-24-5-6-28(29(18-24)38-4)36-9-7-25(8-10-36)35-13-11-34(2)12-14-35/h5-6,15-20,25H,7-14,21H2,1-4H3,(H,31,32,33).

What are the key properties of 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 532.69 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-methoxy-5-methylphenyl)methoxy]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90164013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).