(E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C116H119N27O10 — CID 158097374

About (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158097374) has the molecular formula C116H119N27O10 and a molecular weight of 2051.41 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158097374
• Molecular Formula: C116H119N27O10
• Molecular Weight: 2051.41 g/mol
• Exact Mass: 2049.96
• IUPAC Name: (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOCc4ccccc4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3nc(C#CCOc4ccccc4)[nH]c23)CC1.CCC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
• InChI: InChI=1S/C25H28N6O2.C25H27N5O2.C23H23N5O2.C22H21N5O2.C21H20N6O2/c1-29(2)12-6-11-23(32)30-13-15-31(16-14-30)25-22-18-20(28-24(22)26-19-27-25)8-7-17-33-21-9-4-3-5-10-21;1-2-3-5-12-23(31)29-13-15-30(16-14-29)25-22-18-20(28-24(22)26-19-27-25)9-8-17-32-21-10-6-4-7-11-21;1-2-21(29)27-10-12-28(13-11-27)23-20-15-19(26-22(20)24-17-25-23)9-6-14-30-16-18-7-4-3-5-8-18;1-2-20(28)26-10-12-27(13-11-26)22-19-15-17(25-21(19)23-16-24-22)7-6-14-29-18-8-4-3-5-9-18;1-2-18(28)26-10-12-27(13-11-26)21-19-20(22-15-23-21)25-17(24-19)9-6-14-29-16-7-4-3-5-8-16/h3-6,9-11,18-19H,12-17H2,1-2H3,(H,26,27,28);4-7,10-12,18-19H,2-3,13-17H2,1H3,(H,26,27,28);2-5,7-8,15,17H,1,10-14,16H2,(H,24,25,26);2-5,8-9,15-16H,1,10-14H2,(H,23,24,25);2-5,7-8,15H,1,10-14H2,(H,22,23,24,25)/b11-6+;12-5+
• InChIKey: FOVIDEYJRXWYNT-UCTGCGLBSA-N
• XLogP: 11.75
• TPSA: 387.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.41
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158097374) is (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOCc4ccccc4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3nc(C#CCOc4ccccc4)[nH]c23)CC1.CCC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.CN(C)C/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FOVIDEYJRXWYNT-UCTGCGLBSA-N. The full InChI is InChI=1S/C25H28N6O2.C25H27N5O2.C23H23N5O2.C22H21N5O2.C21H20N6O2/c1-29(2)12-6-11-23(32)30-13-15-31(16-14-30)25-22-18-20(28-24(22)26-19-27-25)8-7-17-33-21-9-4-3-5-10-21;1-2-3-5-12-23(31)29-13-15-30(16-14-29)25-22-18-20(28-24(22)26-19-27-25)9-8-17-32-21-10-6-4-7-11-21;1-2-21(29)27-10-12-28(13-11-27)23-20-15-19(26-22(20)24-17-25-23)9-6-14-30-16-18-7-4-3-5-8-18;1-2-20(28)26-10-12-27(13-11-26)22-19-15-17(25-21(19)23-16-24-22)7-6-14-29-18-8-4-3-5-9-18;1-2-18(28)26-10-12-27(13-11-26)21-19-20(22-15-23-21)25-17(24-19)9-6-14-29-16-7-4-3-5-8-16/h3-6,9-11,18-19H,12-17H2,1-2H3,(H,26,27,28);4-7,10-12,18-19H,2-3,13-17H2,1H3,(H,26,27,28);2-5,7-8,15,17H,1,10-14,16H2,(H,24,25,26);2-5,8-9,15-16H,1,10-14H2,(H,23,24,25);2-5,7-8,15H,1,10-14H2,(H,22,23,24,25)/b11-6+;12-5+;;;.

What are the key properties of (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

(E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2051.41 g/mol, XLogP of 11.75, 25 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one;1-[4-[8-(3-phenoxyprop-1-ynyl)-7H-purin-6-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]hex-2-en-1-one;1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-(3-phenylmethoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158097374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).