3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline

C30H37N7O3 — CID 134216513

About 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline

3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline (PubChem CID 134216513) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline.

Molecular Properties

• Compound Name: 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline
• PubChem CID: 134216513
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline
• SMILES: CC(C)c1cnn2c(N3CCOCC3)cc(-c3cc(OCC(CN)N=O)cc(N(C)Cc4ccccc4)c3)nc12
• InChI: InChI=1S/C30H37N7O3/c1-21(2)27-18-32-37-29(36-9-11-39-12-10-36)16-28(33-30(27)37)23-13-25(35(3)19-22-7-5-4-6-8-22)15-26(14-23)40-20-24(17-31)34-38/h4-8,13-16,18,21,24H,9-12,17,19-20,31H2,1-3H3
• InChIKey: OPYWZANGDZLCJK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 110.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?

The IUPAC name of 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline (CID 134216513) is 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline.

What is the SMILES notation for 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?

The canonical SMILES for 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline is CC(C)c1cnn2c(N3CCOCC3)cc(-c3cc(OCC(CN)N=O)cc(N(C)Cc4ccccc4)c3)nc12.

What is the InChIKey of 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?

The InChIKey is OPYWZANGDZLCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-21(2)27-18-32-37-29(36-9-11-39-12-10-36)16-28(33-30(27)37)23-13-25(35(3)19-22-7-5-4-6-8-22)15-26(14-23)40-20-24(17-31)34-38/h4-8,13-16,18,21,24H,9-12,17,19-20,31H2,1-3H3.

What are the key properties of 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline?

3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline has a molecular weight of 543.67 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-2-nitrosopropoxy)-N-benzyl-N-methyl-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)aniline is sourced from PubChem (CID 134216513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).