3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal

C60H73N15O8 — CID 91328499

About 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal

3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal (PubChem CID 91328499) has the molecular formula C60H73N15O8 and a molecular weight of 1132.34 g/mol. Its IUPAC name is 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal.

Molecular Properties

• Compound Name: 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal
• PubChem CID: 91328499
• Molecular Formula: C60H73N15O8
• Molecular Weight: 1132.34 g/mol
• Exact Mass: 1131.58
• IUPAC Name: 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal
• SMILES: C=C(CO)C(CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)OCC(Nc3cc(NCc4ccccc4)n4ncc(C(C)OCC(Nc5cc(NCc6ccccc6)n6ncc(C(C)C)c6n5)C(O)CO)c4n3)C(C=O)CO)c2n1
• InChI: InChI=1S/C60H73N15O8/c1-37(2)45-27-64-73-55(61-24-41-15-9-6-10-16-41)23-54(70-58(45)73)69-50(51(81)34-80)36-83-40(5)47-29-66-75-57(63-26-43-19-13-8-14-20-43)22-53(72-60(47)75)68-49(44(31-77)32-78)35-82-39(4)46-28-65-74-56(62-25-42-17-11-7-12-18-42)21-52(71-59(46)74)67-48(33-79)38(3)30-76/h6-23,27-29,31,37,39-40,44,48-51,61-63,76,78-81H,3,24-26,30,32-36H2,1-2,4-5H3,(H,67,71)(H,68,72)(H,69,70)
• InChIKey: OTDLNQQKLJIXIJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 299.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.34
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal?

The IUPAC name of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal (CID 91328499) is 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal.

What is the SMILES notation for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal?

The canonical SMILES for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal is C=C(CO)C(CO)Nc1cc(NCc2ccccc2)n2ncc(C(C)OCC(Nc3cc(NCc4ccccc4)n4ncc(C(C)OCC(Nc5cc(NCc6ccccc6)n6ncc(C(C)C)c6n5)C(O)CO)c4n3)C(C=O)CO)c2n1.

What is the InChIKey of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal?

The InChIKey is OTDLNQQKLJIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73N15O8/c1-37(2)45-27-64-73-55(61-24-41-15-9-6-10-16-41)23-54(70-58(45)73)69-50(51(81)34-80)36-83-40(5)47-29-66-75-57(63-26-43-19-13-8-14-20-43)22-53(72-60(47)75)68-49(44(31-77)32-78)35-82-39(4)46-28-65-74-56(62-25-42-17-11-7-12-18-42)21-52(71-59(46)74)67-48(33-79)38(3)30-76/h6-23,27-29,31,37,39-40,44,48-51,61-63,76,78-81H,3,24-26,30,32-36H2,1-2,4-5H3,(H,67,71)(H,68,72)(H,69,70).

What are the key properties of 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal?

3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal has a molecular weight of 1132.34 g/mol, XLogP of 6.37, 32 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(benzylamino)-3-[1-[2-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]-3,4-dihydroxybutoxy]ethyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-[1-[7-(benzylamino)-5-[[1-hydroxy-3-(hydroxymethyl)but-3-en-2-yl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]ethoxy]-2-(hydroxymethyl)butanal is sourced from PubChem (CID 91328499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).