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

C31H41N7O2 — CID 166135302

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

N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 166135302) has the molecular formula C31H41N7O2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• PubChem CID: 166135302
• Molecular Formula: C31H41N7O2
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.33
• IUPAC Name: N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1
• InChI: InChI=1S/C31H41N7O2/c1-23-19-26(29(39-3)20-28(23)37-12-9-25(10-13-37)36-16-14-35(2)15-17-36)34-30-21-31(33-22-32-30)38-27(11-18-40-38)24-7-5-4-6-8-24/h4-8,19-22,25,27H,9-18H2,1-3H3,(H,32,33,34)/t27-/m1/s1
• InChIKey: YHCQGJGTIPKNNH-HHHXNRCGSA-N
• XLogP: 4.64
• TPSA: 69.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine?

The IUPAC name of N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 166135302) is N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine.

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

The canonical SMILES for N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1cc(N2OCC[C@@H]2c2ccccc2)ncn1.

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

The InChIKey is YHCQGJGTIPKNNH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H41N7O2/c1-23-19-26(29(39-3)20-28(23)37-12-9-25(10-13-37)36-16-14-35(2)15-17-36)34-30-21-31(33-22-32-30)38-27(11-18-40-38)24-7-5-4-6-8-24/h4-8,19-22,25,27H,9-18H2,1-3H3,(H,32,33,34)/t27-/m1/s1.

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

N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine has a molecular weight of 543.72 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 166135302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).