N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H35N7O4 — CID 146483117

About N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483117) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146483117
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](CC(C)(C)O)N1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O
• InChI: InChI=1S/C28H35N7O4/c1-18(13-28(2,3)38)34-15-19-11-23(31-26(36)22-14-30-35-6-4-5-29-25(22)35)24(12-21(19)27(34)37)33-9-7-32(8-10-33)20-16-39-17-20/h4-6,11-12,14,18,20,38H,7-10,13,15-17H2,1-3H3,(H,31,36)/t18-/m0/s1
• InChIKey: KZFBQVKKYGXOQF-SFHVURJKSA-N
• XLogP: 2.01
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483117) is N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](CC(C)(C)O)N1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(C4COC4)CC3)cc2C1=O.

What is the InChIKey of N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KZFBQVKKYGXOQF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-18(13-28(2,3)38)34-15-19-11-23(31-26(36)22-14-30-35-6-4-5-29-25(22)35)24(12-21(19)27(34)37)33-9-7-32(8-10-33)20-16-39-17-20/h4-6,11-12,14,18,20,38H,7-10,13,15-17H2,1-3H3,(H,31,36)/t18-/m0/s1.

What are the key properties of N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-4-hydroxy-4-methylpentan-2-yl]-6-[4-(oxetan-3-yl)piperazin-1-yl]-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146483117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).