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

C31H41N7O — CID 166135395

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

N-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (PubChem CID 166135395) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is N-[3-ethyl-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-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• PubChem CID: 166135395
• Molecular Formula: C31H41N7O
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.34
• IUPAC Name: N-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
• SMILES: CCc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H41N7O/c1-3-24-21-26(9-10-28(24)37-14-11-27(12-15-37)36-18-16-35(2)17-19-36)34-30-22-31(33-23-32-30)38-29(13-20-39-38)25-7-5-4-6-8-25/h4-10,21-23,27,29H,3,11-20H2,1-2H3,(H,32,33,34)/t29-/m1/s1
• InChIKey: SLHGMPCRCKDMDW-GDLZYMKVSA-N
• XLogP: 4.88
• TPSA: 60.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.88
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 N-[3-ethyl-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-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine (CID 166135395) is N-[3-ethyl-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-[3-ethyl-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-[3-ethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine is CCc1cc(Nc2cc(N3OCC[C@@H]3c3ccccc3)ncn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[3-ethyl-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 SLHGMPCRCKDMDW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H41N7O/c1-3-24-21-26(9-10-28(24)37-14-11-27(12-15-37)36-18-16-35(2)17-19-36)34-30-22-31(33-23-32-30)38-29(13-20-39-38)25-7-5-4-6-8-25/h4-10,21-23,27,29H,3,11-20H2,1-2H3,(H,32,33,34)/t29-/m1/s1.

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

N-[3-ethyl-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 527.72 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-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 166135395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).