1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C111H140N30O16 — CID 167584235

About 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 167584235) has the molecular formula C111H140N30O16 and a molecular weight of 2150.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 167584235
• Molecular Formula: C111H140N30O16
• Molecular Weight: 2150.53 g/mol
• Exact Mass: 2149.11
• IUPAC Name: 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OC(C)C)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCCC)c23)CC[C@@H]1C
• InChI: InChI=1S/C20H25N5O2.2C19H25N5O3.C18H23N5O3.C18H21N5O2.C17H21N5O3/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13;1-5-15(25)24-9-13(7-6-12(24)4)23-18-16-14(19(26)27-11(2)3)8-20-17(16)21-10-22-18;1-4-8-27-19(26)14-9-20-17-16(14)18(22-11-21-17)23-13-7-6-12(3)24(10-13)15(25)5-2;1-4-14(24)23-9-12(7-6-11(23)3)22-17-15-13(18(25)26-5-2)8-19-16(15)20-10-21-17;1-2-14(24)23-7-3-4-12(9-23)22-18-15-13(16(25)11-5-6-11)8-19-17(15)20-10-21-18;1-3-13(23)22-7-5-6-11(9-22)21-16-14-12(17(24)25-4-2)8-18-15(14)19-10-20-16/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24);5,8,10-13H,1,6-7,9H2,2-4H3,(H2,20,21,22,23);5,9,11-13H,2,4,6-8,10H2,1,3H3,(H2,20,21,22,23);4,8,10-12H,1,5-7,9H2,2-3H3,(H2,19,20,21,22);2,8,10-12H,1,3-7,9H2,(H2,19,20,21,22);3,8,10-11H,1,4-7,9H2,2H3,(H2,18,19,20,21)/t14-;2*12-,13+;11-,12+;12-;11-/m100011/s1
• InChIKey: HOQNGZQHCHTTAA-RYCCTTLSSA-N
• XLogP: 13.90
• TPSA: 582.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.53
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 167584235) is 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OC(C)C)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCCC)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is HOQNGZQHCHTTAA-RYCCTTLSSA-N. The full InChI is InChI=1S/C20H25N5O2.2C19H25N5O3.C18H23N5O3.C18H21N5O2.C17H21N5O3/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13;1-5-15(25)24-9-13(7-6-12(24)4)23-18-16-14(19(26)27-11(2)3)8-20-17(16)21-10-22-18;1-4-8-27-19(26)14-9-20-17-16(14)18(22-11-21-17)23-13-7-6-12(3)24(10-13)15(25)5-2;1-4-14(24)23-9-12(7-6-11(23)3)22-17-15-13(18(25)26-5-2)8-19-16(15)20-10-21-17;1-2-14(24)23-7-3-4-12(9-23)22-18-15-13(16(25)11-5-6-11)8-19-17(15)20-10-21-18;1-3-13(23)22-7-5-6-11(9-22)21-16-14-12(17(24)25-4-2)8-18-15(14)19-10-20-16/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24);5,8,10-13H,1,6-7,9H2,2-4H3,(H2,20,21,22,23);5,9,11-13H,2,4,6-8,10H2,1,3H3,(H2,20,21,22,23);4,8,10-12H,1,5-7,9H2,2-3H3,(H2,19,20,21,22);2,8,10-12H,1,3-7,9H2,(H2,19,20,21,22);3,8,10-11H,1,4-7,9H2,2H3,(H2,18,19,20,21)/t14-;2*12-,13+;11-,12+;12-;11-/m100011/s1.

What are the key properties of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 2150.53 g/mol, XLogP of 13.90, 31 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 167584235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).