N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H33N7O4 — CID 177072682

About N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 177072682) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 177072682
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(C)N1Cc2cc(N3CCOCC3)c(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cc2C1=O
• InChI: InChI=1S/C28H33N7O4/c1-28(2,3)34-14-17-10-23(32-6-8-38-9-7-32)22(12-20(17)27(34)37)30-26(36)21-13-29-35-5-4-24(31-25(21)35)33-15-19-11-18(33)16-39-19/h4-5,10,12-13,18-19H,6-9,11,14-16H2,1-3H3,(H,30,36)/t18-,19-/m1/s1
• InChIKey: WSZPDQPAOPFKEY-RTBURBONSA-N
• XLogP: 2.55
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 177072682) is N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)N1Cc2cc(N3CCOCC3)c(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)cc2C1=O.

What is the InChIKey of N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WSZPDQPAOPFKEY-RTBURBONSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-28(2,3)34-14-17-10-23(32-6-8-38-9-7-32)22(12-20(17)27(34)37)30-26(36)21-13-29-35-5-4-24(31-25(21)35)33-15-19-11-18(33)16-39-19/h4-5,10,12-13,18-19H,6-9,11,14-16H2,1-3H3,(H,30,36)/t18-,19-/m1/s1.

What are the key properties of N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butyl-6-morpholin-4-yl-3-oxo-1H-isoindol-5-yl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 177072682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).