7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C32H32N6O6 — CID 143342913

About 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143342913) has the molecular formula C32H32N6O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 143342913
• Molecular Formula: C32H32N6O6
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.24
• IUPAC Name: 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: C=CCOC(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2ccnn12
• InChI: InChI=1S/C32H32N6O6/c1-4-13-43-32(42)21-6-7-22-20(17(21)2)8-9-23(22)36-31(41)26-15-25(35-28-11-12-34-38(26)28)30(40)33-16-19-5-10-27-24(14-19)37-29(39)18(3)44-27/h4-7,10-12,14-15,18,23,32,42H,1,8-9,13,16H2,2-3H3,(H,33,40)(H,36,41)(H,37,39)/t18?,23-,32?/m0/s1
• InChIKey: MJWIPRNKRGYWTP-UNVYUVSKSA-N
• XLogP: 3.30
• TPSA: 156.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143342913) is 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=CCOC(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2ccnn12.

What is the InChIKey of 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is MJWIPRNKRGYWTP-UNVYUVSKSA-N. The full InChI is InChI=1S/C32H32N6O6/c1-4-13-43-32(42)21-6-7-22-20(17(21)2)8-9-23(22)36-31(41)26-15-25(35-28-11-12-34-38(26)28)30(40)33-16-19-5-10-27-24(14-19)37-29(39)18(3)44-27/h4-7,10-12,14-15,18,23,32,42H,1,8-9,13,16H2,2-3H3,(H,33,40)(H,36,41)(H,37,39)/t18?,23-,32?/m0/s1.

What are the key properties of 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 596.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143342913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).