N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H31N7O4 — CID 135354409

About N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354409) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135354409
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O)N1CCOCC1
• InChI: InChI=1S/C26H31N7O4/c1-18(30-5-9-36-10-6-30)16-32-17-19-13-22(23(14-20(19)26(32)35)31-7-11-37-12-8-31)29-25(34)21-15-28-33-4-2-3-27-24(21)33/h2-4,13-15,18H,5-12,16-17H2,1H3,(H,29,34)
• InChIKey: NTGHISPUCBKLRF-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
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-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354409) is N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O)N1CCOCC1.

What is the InChIKey of N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is NTGHISPUCBKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-18(30-5-9-36-10-6-30)16-32-17-19-13-22(23(14-20(19)26(32)35)31-7-11-37-12-8-31)29-25(34)21-15-28-33-4-2-3-27-24(21)33/h2-4,13-15,18H,5-12,16-17H2,1H3,(H,29,34).

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

N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-morpholin-4-yl-2-(2-morpholin-4-ylpropyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).