N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol

C85H102N24O3 — CID 158329060

About N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol

N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol (PubChem CID 158329060) has the molecular formula C85H102N24O3 and a molecular weight of 1507.92 g/mol. Its IUPAC name is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

• Compound Name: N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol
• PubChem CID: 158329060
• Molecular Formula: C85H102N24O3
• Molecular Weight: 1507.92 g/mol
• Exact Mass: 1506.86
• IUPAC Name: N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol
• SMILES: C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCC(N)C4)nc4c3ncn4C(C)C)c2)cc1.C=CC(=C)Nc1cccc(Nc2nc(N3CCCCC3CCO)nc3c2ncn3C(C)C)c1
• InChI: InChI=1S/C30H35N9O.C30H34N8O.C25H33N7O/c1-5-20(4)33-23-13-11-21(12-14-23)29(40)35-25-10-6-9-24(16-25)34-27-26-28(39(18-32-26)19(2)3)37-30(36-27)38-15-7-8-22(31)17-38;1-4-20(3)33-24-13-11-22(12-14-24)30(39)35-26-10-6-9-25(16-26)34-28-17-27(37-15-7-8-23(31)19-37)36-29-21(5-2)18-32-38(28)29;1-5-18(4)27-19-9-8-10-20(15-19)28-23-22-24(32(16-26-22)17(2)3)30-25(29-23)31-13-7-6-11-21(31)12-14-33/h5-6,9-14,16,18-19,22,33H,1,4,7-8,15,17,31H2,2-3H3,(H,35,40)(H,34,36,37);4,6,9-14,16-18,23,33-34H,1,3,5,7-8,15,19,31H2,2H3,(H,35,39);5,8-10,15-17,21,27,33H,1,4,6-7,11-14H2,2-3H3,(H,28,29,30)
• InChIKey: GPUABBJQIHYYJV-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 329.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.92
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol?

The IUPAC name of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol (CID 158329060) is N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol.

What is the SMILES notation for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol?

The canonical SMILES for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCC(N)C4)nc4c3ncn4C(C)C)c2)cc1.C=CC(=C)Nc1cccc(Nc2nc(N3CCCCC3CCO)nc3c2ncn3C(C)C)c1.

What is the InChIKey of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol?

The InChIKey is GPUABBJQIHYYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O.C30H34N8O.C25H33N7O/c1-5-20(4)33-23-13-11-21(12-14-23)29(40)35-25-10-6-9-24(16-25)34-27-26-28(39(18-32-26)19(2)3)37-30(36-27)38-15-7-8-22(31)17-38;1-4-20(3)33-24-13-11-22(12-14-24)30(39)35-26-10-6-9-25(16-26)34-28-17-27(37-15-7-8-23(31)19-37)36-29-21(5-2)18-32-38(28)29;1-5-18(4)27-19-9-8-10-20(15-19)28-23-22-24(32(16-26-22)17(2)3)30-25(29-23)31-13-7-6-11-21(31)12-14-33/h5-6,9-14,16,18-19,22,33H,1,4,7-8,15,17,31H2,2-3H3,(H,35,40)(H,34,36,37);4,6,9-14,16-18,23,33-34H,1,3,5,7-8,15,19,31H2,2H3,(H,35,39);5,8-10,15-17,21,27,33H,1,4,6-7,11-14H2,2-3H3,(H,28,29,30).

What are the key properties of N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol?

N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 1507.92 g/mol, XLogP of 15.77, 27 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 158329060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).