N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
C92H118N29O4+ — CID 159610869
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=C)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3n2nc[n+]3C(C)C)c1.C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3c(CC)cnn23)c1
InChIInChI=1S/C25H32N6O.C24H30N6O2.C22H29N9.C21H26N8O/c1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32;1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31;1-5-16(4)25-18-9-6-10-19(12-18)26-21-27-20(29-11-7-8-17(23)13-29)28-22-30(15(2)3)14-24-31(21)22;1-3-14-12-23-29-19(14)26-20(28-10-6-7-15(22)13-28)27-21(29)25-17-9-5-8-16(11-17)24-18(30)4-2/h4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3;4,7-9,14-16,20,26,31H,2-3,5-6,10-13H2,1H3,(H,27,32);5-6,9-10,12,14-15,17,25H,1,4,7-8,11,13,23H2,2-3H3;4-5,8-9,11-12,15H,2-3,6-7,10,13,22H2,1H3,(H,24,30)(H,25,26,27)/p+1/t22-;20-;;/m00../s1
InChIKeyPSSBUFRZFSONRS-ALOMBXHASA-O
MW1694.15 g/mol
LogP14.05
Rot. Bonds30
About N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 159610869) has the molecular formula C92H118N29O4+ and a molecular weight of 1694.15 g/mol. Its IUPAC name is N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide |
|---|---|
| PubChem CID | 159610869 |
| Molecular Formula | C92H118N29O4+ |
| Molecular Weight | 1694.15 g/mol |
| Exact Mass | 1692.99 |
| IUPAC Name | N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide |
| SMILES | C=CC(=C)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3n2nc[n+]3C(C)C)c1.C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3c(CC)cnn23)c1 |
| InChI | InChI=1S/C25H32N6O.C24H30N6O2.C22H29N9.C21H26N8O/c1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32;1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31;1-5-16(4)25-18-9-6-10-19(12-18)26-21-27-20(29-11-7-8-17(23)13-29)28-22-30(15(2)3)14-24-31(21)22;1-3-14-12-23-29-19(14)26-20(28-10-6-7-15(22)13-28)27-21(29)25-17-9-5-8-16(11-17)24-18(30)4-2/h4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3;4,7-9,14-16,20,26,31H,2-3,5-6,10-13H2,1H3,(H,27,32);5-6,9-10,12,14-15,17,25H,1,4,7-8,11,13,23H2,2-3H3;4-5,8-9,11-12,15H,2-3,6-7,10,13,22H2,1H3,(H,24,30)(H,25,26,27)/p+1/t22-;20-;;/m00../s1 |
| InChIKey | PSSBUFRZFSONRS-ALOMBXHASA-O |
| XLogP | 14.05 |
| TPSA | 386.26 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1694.15 |
| LogP ≤ 5 | 14.05 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 159610869) is N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=C)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3n2nc[n+]3C(C)C)c1.C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.
What is the InChIKey of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PSSBUFRZFSONRS-ALOMBXHASA-O. The full InChI is InChI=1S/C25H32N6O.C24H30N6O2.C22H29N9.C21H26N8O/c1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32;1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31;1-5-16(4)25-18-9-6-10-19(12-18)26-21-27-20(29-11-7-8-17(23)13-29)28-22-30(15(2)3)14-24-31(21)22;1-3-14-12-23-29-19(14)26-20(28-10-6-7-15(22)13-28)27-21(29)25-17-9-5-8-16(11-17)24-18(30)4-2/h4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3;4,7-9,14-16,20,26,31H,2-3,5-6,10-13H2,1H3,(H,27,32);5-6,9-10,12,14-15,17,25H,1,4,7-8,11,13,23H2,2-3H3;4-5,8-9,11-12,15H,2-3,6-7,10,13,22H2,1H3,(H,24,30)(H,25,26,27)/p+1/t22-;20-;;/m00../s1.
What are the key properties of N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1694.15 g/mol, XLogP of 14.05, 30 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-aminopiperidin-1-yl)-8-ethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;1-N-[5-(3-aminopiperidin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-3-ium-7-yl]-3-N-buta-1,3-dien-2-ylbenzene-1,3-diamine;2-[(2S)-1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159610869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159610869 — identifiers, structure, computed properties (public domain)
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