N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C72H109N19O6 — CID 159685144

About N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159685144) has the molecular formula C72H109N19O6 and a molecular weight of 1336.79 g/mol. Its IUPAC name is N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159685144
• Molecular Formula: C72H109N19O6
• Molecular Weight: 1336.79 g/mol
• Exact Mass: 1335.88
• IUPAC Name: N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1
• InChI: InChI=1S/C25H38N6O2.C24H36N6O2.C23H35N7O2/c1-4-21(33)27-18-9-7-10-19(14-18)28-24-22-25(31(15-26-22)16(2)3)30-23(29-24)20-11-6-5-8-17(20)12-13-32;1-4-20(32)29-12-7-9-18(14-29)26-23-21-24(30(15-25-21)16(2)3)28-22(27-23)19-10-6-5-8-17(19)11-13-31;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2/h4,15-20,32H,1,5-14H2,2-3H3,(H,27,33)(H,28,29,30);4,15-19,31H,1,5-14H2,2-3H3,(H,26,27,28);4,15,17-19,31H,2-3,5-14H2,1H3,(H,25,32)(H,26,27,28)/t17-,18?,19?,20?;17-,18?,19?;17?,18?,19-/m000/s1
• InChIKey: MVRQEHCVNVVDLT-FJXWEAKGSA-N
• XLogP: 10.19
• TPSA: 308.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1336.79
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 159685144) is N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(C3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.

What is the InChIKey of N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MVRQEHCVNVVDLT-FJXWEAKGSA-N. The full InChI is InChI=1S/C25H38N6O2.C24H36N6O2.C23H35N7O2/c1-4-21(33)27-18-9-7-10-19(14-18)28-24-22-25(31(15-26-22)16(2)3)30-23(29-24)20-11-6-5-8-17(20)12-13-32;1-4-20(32)29-12-7-9-18(14-29)26-23-21-24(30(15-25-21)16(2)3)28-22(27-23)19-10-6-5-8-17(19)11-13-31;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2/h4,15-20,32H,1,5-14H2,2-3H3,(H,27,33)(H,28,29,30);4,15-19,31H,1,5-14H2,2-3H3,(H,26,27,28);4,15,17-19,31H,2-3,5-14H2,1H3,(H,25,32)(H,26,27,28)/t17-,18?,19?,20?;17-,18?,19?;17?,18?,19-/m000/s1.

What are the key properties of N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1336.79 g/mol, XLogP of 10.19, 23 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]cyclohexyl]prop-2-enamide;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[2-[(2S)-2-(2-hydroxyethyl)cyclohexyl]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159685144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).