N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

C29H33N7O2 — CID 162657936

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (PubChem CID 162657936) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
• PubChem CID: 162657936
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
• SMILES: COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5c4COCC5)n3)cc2)CC1
• InChI: InChI=1S/C29H33N7O2/c1-37-19-17-34-13-15-35(16-14-34)24-9-7-23(8-10-24)31-29-30-12-11-25(32-29)27-26-21-38-20-18-36(26)33-28(27)22-5-3-2-4-6-22/h2-12H,13-21H2,1H3,(H,30,31,32)
• InChIKey: UKIRGPFKPDEHGI-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.05
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 N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (CID 162657936) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5c4COCC5)n3)cc2)CC1.

What is the InChIKey of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?

The InChIKey is UKIRGPFKPDEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-37-19-17-34-13-15-35(16-14-34)24-9-7-23(8-10-24)31-29-30-12-11-25(32-29)27-26-21-38-20-18-36(26)33-28(27)22-5-3-2-4-6-22/h2-12H,13-21H2,1H3,(H,30,31,32).

What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine?

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine has a molecular weight of 511.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).