5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C30H38Cl2N6O2 — CID 90164023

About 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 90164023) has the molecular formula C30H38Cl2N6O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 90164023
• Molecular Formula: C30H38Cl2N6O2
• Molecular Weight: 585.58 g/mol
• Exact Mass: 584.24
• IUPAC Name: 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(C)c(Cl)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)nc2)c1Cl
• InChI: InChI=1S/C30H38Cl2N6O2/c1-20-15-23(37-9-7-22(8-10-37)38-13-11-36(3)12-14-38)5-6-26(20)35-30-33-17-24(18-34-30)40-19-25-28(31)21(2)16-27(39-4)29(25)32/h5-6,15-18,22H,7-14,19H2,1-4H3,(H,33,34,35)
• InChIKey: FKUASFGUVBRCAC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 90164023) is 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(C)c(Cl)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3C)nc2)c1Cl.

What is the InChIKey of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is FKUASFGUVBRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N6O2/c1-20-15-23(37-9-7-22(8-10-37)38-13-11-36(3)12-14-38)5-6-26(20)35-30-33-17-24(18-34-30)40-19-25-28(31)21(2)16-27(39-4)29(25)32/h5-6,15-18,22H,7-14,19H2,1-4H3,(H,33,34,35).

What are the key properties of 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 585.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90164023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).