1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C104H133F6N25O5 — CID 167610438

About 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167610438) has the molecular formula C104H133F6N25O5 and a molecular weight of 1927.37 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167610438
• Molecular Formula: C104H133F6N25O5
• Molecular Weight: 1927.37 g/mol
• Exact Mass: 1926.08
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4(C)CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C[C@@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C[C@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@@]5(C4)CC5(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@]5(C4)CC5(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/2C22H27F2N5O.2C20H26FN5O.C20H27N5O/c2*1-3-17(30)29-10-15(5-4-13(29)2)28-20-18-16(9-25-19(18)26-12-27-20)14-6-7-21(8-14)11-22(21,23)24;2*1-4-16(27)26-10-15(6-5-12(26)2)25-19-17-13(7-14-8-20(14,3)21)9-22-18(17)23-11-24-19;1-4-16(26)25-11-14(7-6-13(25)2)24-19-17-15(20(3)8-5-9-20)10-21-18(17)22-12-23-19/h2*3,9,12-15H,1,4-8,10-11H2,2H3,(H2,25,26,27,28);2*4,9,11-12,14-15H,1,5-8,10H2,2-3H3,(H2,22,23,24,25);4,10,12-14H,1,5-9,11H2,2-3H3,(H2,21,22,23,24)/t13-,14+,15+,21+;13-,14+,15+,21-;12-,14+,15+,20?;12-,14-,15+,20?;13-,14+/m00000/s1
• InChIKey: KYVJSEDWJYLVGO-ZMOBVVSXSA-N
• XLogP: 18.29
• TPSA: 369.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1927.37
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 167610438) is 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4(C)CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C[C@@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C[C@H]4CC4(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@@]5(C4)CC5(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC[C@]5(C4)CC5(F)F)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is KYVJSEDWJYLVGO-ZMOBVVSXSA-N. The full InChI is InChI=1S/2C22H27F2N5O.2C20H26FN5O.C20H27N5O/c2*1-3-17(30)29-10-15(5-4-13(29)2)28-20-18-16(9-25-19(18)26-12-27-20)14-6-7-21(8-14)11-22(21,23)24;2*1-4-16(27)26-10-15(6-5-12(26)2)25-19-17-13(7-14-8-20(14,3)21)9-22-18(17)23-11-24-19;1-4-16(26)25-11-14(7-6-13(25)2)24-19-17-15(20(3)8-5-9-20)10-21-18(17)22-12-23-19/h2*3,9,12-15H,1,4-8,10-11H2,2H3,(H2,25,26,27,28);2*4,9,11-12,14-15H,1,5-8,10H2,2-3H3,(H2,22,23,24,25);4,10,12-14H,1,5-9,11H2,2-3H3,(H2,21,22,23,24)/t13-,14+,15+,21+;13-,14+,15+,21-;12-,14+,15+,20?;12-,14-,15+,20?;13-,14+/m00000/s1.

What are the key properties of 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1927.37 g/mol, XLogP of 18.29, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-[(3S,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3R,6R)-2,2-difluorospiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-2-methyl-5-[[5-(1-methylcyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167610438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).