tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C100H131F2N25O9 — CID 167538584

About tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 167538584) has the molecular formula C100H131F2N25O9 and a molecular weight of 1865.31 g/mol. Its IUPAC name is tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167538584
• Molecular Formula: C100H131F2N25O9
• Molecular Weight: 1865.31 g/mol
• Exact Mass: 1864.05
• IUPAC Name: tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C(C)(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OC(C)(C)C)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CCCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(CC4CCC(CC)C4)c23)CC[C@@H]1C
• InChI: InChI=1S/C23H33N5O.C20H27N5O3.C20H27N5O.C19H23N5O2.C18H21F2N5O2/c1-4-16-7-8-17(10-16)11-18-12-24-22-21(18)23(26-14-25-22)27-19-9-6-15(3)28(13-19)20(29)5-2;1-6-15(26)25-10-13(8-7-12(25)2)24-18-16-14(19(27)28-20(3,4)5)9-21-17(16)22-11-23-18;1-3-17(26)25-11-15(9-8-13(25)2)24-20-18-16(14-6-4-5-7-14)10-21-19(18)22-12-23-20;1-3-15(25)24-9-13(7-4-11(24)2)23-19-16-14(17(26)12-5-6-12)8-20-18(16)21-10-22-19;1-4-13(26)25-8-11(6-5-10(25)2)24-17-14-12(15(27)18(3,19)20)7-21-16(14)22-9-23-17/h5,12,14-17,19H,2,4,6-11,13H2,1,3H3,(H2,24,25,26,27);6,9,11-13H,1,7-8,10H2,2-5H3,(H2,21,22,23,24);3,10,12-15H,1,4-9,11H2,2H3,(H2,21,22,23,24);3,8,10-13H,1,4-7,9H2,2H3,(H2,20,21,22,23);4,7,9-11H,1,5-6,8H2,2-3H3,(H2,21,22,23,24)/t15-,16?,17?,19+;12-,13+;13-,15+;11-,13+;10-,11+/m00000/s1
• InChIKey: AWISTRPJFVQARS-VWEIMUPQSA-N
• XLogP: 16.09
• TPSA: 429.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1865.31
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 167538584) is tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C(C)(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OC(C)(C)C)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CCCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(CC4CCC(CC)C4)c23)CC[C@@H]1C.

What is the InChIKey of tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is AWISTRPJFVQARS-VWEIMUPQSA-N. The full InChI is InChI=1S/C23H33N5O.C20H27N5O3.C20H27N5O.C19H23N5O2.C18H21F2N5O2/c1-4-16-7-8-17(10-16)11-18-12-24-22-21(18)23(26-14-25-22)27-19-9-6-15(3)28(13-19)20(29)5-2;1-6-15(26)25-10-13(8-7-12(25)2)24-18-16-14(19(27)28-20(3,4)5)9-21-17(16)22-11-23-18;1-3-17(26)25-11-15(9-8-13(25)2)24-20-18-16(14-6-4-5-7-14)10-21-19(18)22-12-23-20;1-3-15(25)24-9-13(7-4-11(24)2)23-19-16-14(17(26)12-5-6-12)8-20-18(16)21-10-22-19;1-4-13(26)25-8-11(6-5-10(25)2)24-17-14-12(15(27)18(3,19)20)7-21-16(14)22-9-23-17/h5,12,14-17,19H,2,4,6-11,13H2,1,3H3,(H2,24,25,26,27);6,9,11-13H,1,7-8,10H2,2-5H3,(H2,21,22,23,24);3,10,12-15H,1,4-9,11H2,2H3,(H2,21,22,23,24);3,8,10-13H,1,4-7,9H2,2H3,(H2,20,21,22,23);4,7,9-11H,1,5-6,8H2,2-3H3,(H2,21,22,23,24)/t15-,16?,17?,19+;12-,13+;13-,15+;11-,13+;10-,11+/m00000/s1.

What are the key properties of tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1865.31 g/mol, XLogP of 16.09, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-(cyclopropanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;2,2-difluoro-1-[4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one;1-[(2S,5R)-5-[[5-[(3-ethylcyclopentyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167538584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).