N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine

C28H32N8O — CID 162674976

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 162674976) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine
• PubChem CID: 162674976
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine
• SMILES: COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCC5)n3)cc2)CC1
• InChI: InChI=1S/C28H32N8O/c1-37-19-18-34-14-16-35(17-15-34)23-8-6-22(7-9-23)31-28-30-12-10-24(32-28)26-25-5-3-13-36(25)33-27(26)21-4-2-11-29-20-21/h2,4,6-12,20H,3,5,13-19H2,1H3,(H,30,31,32)
• InChIKey: WSNXFTDGFQBULH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 84.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.86
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-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine (CID 162674976) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-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-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine is COCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccnc5)nn5c4CCC5)n3)cc2)CC1.

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

The InChIKey is WSNXFTDGFQBULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-37-19-18-34-14-16-35(17-15-34)23-8-6-22(7-9-23)31-28-30-12-10-24(32-28)26-25-5-3-13-36(25)33-27(26)21-4-2-11-29-20-21/h2,4,6-12,20H,3,5,13-19H2,1H3,(H,30,31,32).

What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine?

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-(2-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 496.62 g/mol, XLogP of 3.86, 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-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 162674976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).