2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C70H105N19O5 — CID 159004385

About 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159004385) has the molecular formula C70H105N19O5 and a molecular weight of 1292.74 g/mol. Its IUPAC name is 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 159004385
• Molecular Formula: C70H105N19O5
• Molecular Weight: 1292.74 g/mol
• Exact Mass: 1291.85
• IUPAC Name: 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=C)NC1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1
• InChI: InChI=1S/C25H38N6O.C23H34N6O2.C22H33N7O2/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;1-3-17-15-24-29-21(25-18-8-7-11-27(16-18)22(31)4-2)14-20(26-23(17)29)28-12-6-5-9-19(28)10-13-30;1-3-16-14-23-29-20(16)25-21(28-12-6-5-9-18(28)10-13-30)26-22(29)24-17-8-7-11-27(15-17)19(31)4-2/h4,16-17,20-22,27-28,32H,1,3,5-15H2,2H3;4,14-15,18-19,25,30H,2-3,5-13,16H2,1H3;4,14,17-18,30H,2-3,5-13,15H2,1H3,(H,24,25,26)/t20?,21?,22-;18?,19-;17?,18-/m000/s1
• InChIKey: JRSTTXXKGSZMRV-IIEJPWODSA-N
• XLogP: 8.68
• TPSA: 262.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1292.74
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 159004385) is 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=C)NC1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.

What is the InChIKey of 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JRSTTXXKGSZMRV-IIEJPWODSA-N. The full InChI is InChI=1S/C25H38N6O.C23H34N6O2.C22H33N7O2/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;1-3-17-15-24-29-21(25-18-8-7-11-27(16-18)22(31)4-2)14-20(26-23(17)29)28-12-6-5-9-19(28)10-13-30;1-3-16-14-23-29-20(16)25-21(28-12-6-5-9-18(28)10-13-30)26-22(29)24-17-8-7-11-27(15-17)19(31)4-2/h4,16-17,20-22,27-28,32H,1,3,5-15H2,2H3;4,14-15,18-19,25,30H,2-3,5-13,16H2,1H3;4,14,17-18,30H,2-3,5-13,15H2,1H3,(H,24,25,26)/t20?,21?,22-;18?,19-;17?,18-/m000/s1.

What are the key properties of 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1292.74 g/mol, XLogP of 8.68, 23 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[7-[[3-(buta-1,3-dien-2-ylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159004385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).