1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C115H150N30O11 — CID 167660982

About 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 167660982) has the molecular formula C115H150N30O11 and a molecular weight of 2128.66 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 167660982
• Molecular Formula: C115H150N30O11
• Molecular Weight: 2128.66 g/mol
• Exact Mass: 2127.21
• IUPAC Name: 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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)CCOC)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CCCC4)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C
• InChI: InChI=1S/C20H27N5O3.C20H25N5O2.C20H27N5O.C19H25N5O.C18H23N5O3.C18H23N5O/c1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-3-16(26)25-10-14(8-7-12(25)2)24-20-17-15(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-2-17(26)25-9-5-8-16(12-25)24-20-18-15(10-14-6-3-4-7-14)11-21-19(18)22-13-23-20;1-2-16(25)24-8-4-7-15(11-24)23-19-17-14(9-13-5-3-6-13)10-20-18(17)21-12-22-19;1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18;1-2-15(24)23-7-3-4-14(10-23)22-18-16-13(8-12-5-6-12)9-19-17(16)20-11-21-18/h5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);3,9,11-14H,1,4-8,10H2,2H3,(H2,21,22,23,24);2,11,13-14,16H,1,3-10,12H2,(H2,21,22,23,24);2,10,12-13,15H,1,3-9,11H2,(H2,20,21,22,23);3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22);2,9,11-12,14H,1,3-8,10H2,(H2,19,20,21,22)/t13-,14+;12-,14+;16-;15-;12-;14-/m001111/s1
• InChIKey: RYLSWNPUOYIXKE-JSZFPKFPSA-N
• XLogP: 16.10
• TPSA: 513.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.66
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 167660982) is 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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)CCOC)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CC4CCCC4)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is RYLSWNPUOYIXKE-JSZFPKFPSA-N. The full InChI is InChI=1S/C20H27N5O3.C20H25N5O2.C20H27N5O.C19H25N5O.C18H23N5O3.C18H23N5O/c1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-3-16(26)25-10-14(8-7-12(25)2)24-20-17-15(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-2-17(26)25-9-5-8-16(12-25)24-20-18-15(10-14-6-3-4-7-14)11-21-19(18)22-13-23-20;1-2-16(25)24-8-4-7-15(11-24)23-19-17-14(9-13-5-3-6-13)10-20-18(17)21-12-22-19;1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18;1-2-15(24)23-7-3-4-14(10-23)22-18-16-13(8-12-5-6-12)9-19-17(16)20-11-21-18/h5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);3,9,11-14H,1,4-8,10H2,2H3,(H2,21,22,23,24);2,11,13-14,16H,1,3-10,12H2,(H2,21,22,23,24);2,10,12-13,15H,1,3-9,11H2,(H2,20,21,22,23);3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22);2,9,11-12,14H,1,3-8,10H2,(H2,19,20,21,22)/t13-,14+;12-,14+;16-;15-;12-;14-/m001111/s1.

What are the key properties of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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 2128.66 g/mol, XLogP of 16.10, 33 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopentylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;2-methylpropyl 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 167660982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).