3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one

C41H45N17O5 — CID 157114771

About 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one

3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one (PubChem CID 157114771) has the molecular formula C41H45N17O5 and a molecular weight of 855.92 g/mol. Its IUPAC name is 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one.

Molecular Properties

• Compound Name: 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one
• PubChem CID: 157114771
• Molecular Formula: C41H45N17O5
• Molecular Weight: 855.92 g/mol
• Exact Mass: 855.38
• IUPAC Name: 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one
• SMILES: NCCCCOc1ccc(Nc2ncc3nnn(-c4cnn(CCC(=O)O)c4)c3n2)cc1.O=C1CCCCCOc2ccc(cc2)Nc2ncc3nnn(c3n2)-c2cnn(c2)CC1
• InChI: InChI=1S/C21H22N8O2.C20H23N9O3/c30-17-4-2-1-3-11-31-18-7-5-15(6-8-18)24-21-22-13-19-20(25-21)29(27-26-19)16-12-23-28(14-16)10-9-17;21-8-1-2-10-32-16-5-3-14(4-6-16)24-20-22-12-17-19(25-20)29(27-26-17)15-11-23-28(13-15)9-7-18(30)31/h5-8,12-14H,1-4,9-11H2,(H,22,24,25);3-6,11-13H,1-2,7-10,21H2,(H,30,31)(H,22,24,25)
• InChIKey: AHGNBMBZGMUFHR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 271.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.92
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one?

The IUPAC name of 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one (CID 157114771) is 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one.

What is the SMILES notation for 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one?

The canonical SMILES for 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one is NCCCCOc1ccc(Nc2ncc3nnn(-c4cnn(CCC(=O)O)c4)c3n2)cc1.O=C1CCCCCOc2ccc(cc2)Nc2ncc3nnn(c3n2)-c2cnn(c2)CC1.

What is the InChIKey of 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one?

The InChIKey is AHGNBMBZGMUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2.C20H23N9O3/c30-17-4-2-1-3-11-31-18-7-5-15(6-8-18)24-21-22-13-19-20(25-21)29(27-26-19)16-12-23-28(14-16)10-9-17;21-8-1-2-10-32-16-5-3-14(4-6-16)24-20-22-12-17-19(25-20)29(27-26-17)15-11-23-28(13-15)9-7-18(30)31/h5-8,12-14H,1-4,9-11H2,(H,22,24,25);3-6,11-13H,1-2,7-10,21H2,(H,30,31)(H,22,24,25).

What are the key properties of 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one?

3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one has a molecular weight of 855.92 g/mol, XLogP of 4.81, 11 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-(4-aminobutoxy)anilino]triazolo[4,5-d]pyrimidin-3-yl]pyrazol-1-yl]propanoic acid;14-oxa-1,4,5,19,21,24,25,27-octazapentacyclo[18.5.2.215,18.12,5.023,26]triaconta-2(30),3,15(29),16,18(28),20,22,24,26-nonaen-8-one is sourced from PubChem (CID 157114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).