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

C28H32N8O2 — CID 162649821

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-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-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (PubChem CID 162649821) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-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-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
• PubChem CID: 162649821
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
• SMILES: COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4COCC5)n3)cc2)CC1
• InChI: InChI=1S/C28H32N8O2/c1-37-17-15-34-11-13-35(14-12-34)23-6-4-22(5-7-23)31-28-30-10-8-24(32-28)26-25-20-38-18-16-36(25)33-27(26)21-3-2-9-29-19-21/h2-10,19H,11-18,20H2,1H3,(H,30,31,32)
• InChIKey: VKKBMNHEUPUVEG-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 93.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyridin-3-yl-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-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine (CID 162649821) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4COCC5)n3)cc2)CC1.

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

The InChIKey is VKKBMNHEUPUVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-37-17-15-34-11-13-35(14-12-34)23-6-4-22(5-7-23)31-28-30-10-8-24(32-28)26-25-20-38-18-16-36(25)33-27(26)21-3-2-9-29-19-21/h2-10,19H,11-18,20H2,1H3,(H,30,31,32).

What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-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-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine has a molecular weight of 512.62 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162649821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).