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

C84H110F2N20O6 — CID 158972433

About 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[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-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 158972433) has the molecular formula C84H110F2N20O6 and a molecular weight of 1533.93 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158972433
• Molecular Formula: C84H110F2N20O6
• Molecular Weight: 1533.93 g/mol
• Exact Mass: 1532.89
• IUPAC Name: 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-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@@H](O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H](O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@]5(C4)CC5(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@]5(C4)CC5(C)F)c23)CC[C@@H]1C
• InChI: InChI=1S/2C23H30FN5O.2C19H25N5O2/c2*1-4-18(30)29-11-16(6-5-14(29)2)28-21-19-17(10-25-20(19)26-13-27-21)15-7-8-23(9-15)12-22(23,3)24;2*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/h2*4,10,13-16H,1,5-9,11-12H2,2-3H3,(H2,25,26,27,28);2*3,8,10-13,17,26H,1,4-7,9H2,2H3,(H2,20,21,22,23)/t14-,15-,16+,22?,23+;14-,15-,16+,22?,23-;11-,13+,17+;11-,13+,17-/m0000/s1
• InChIKey: JNZCMKGNVTXDNV-JVBBTATASA-N
• XLogP: 13.40
• TPSA: 336.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.93
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 158972433) is 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-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@@H](O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H](O)C4CC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@]5(C4)CC5(C)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@]5(C4)CC5(C)F)c23)CC[C@@H]1C.

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

The InChIKey is JNZCMKGNVTXDNV-JVBBTATASA-N. The full InChI is InChI=1S/2C23H30FN5O.2C19H25N5O2/c2*1-4-18(30)29-11-16(6-5-14(29)2)28-21-19-17(10-25-20(19)26-13-27-21)15-7-8-23(9-15)12-22(23,3)24;2*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/h2*4,10,13-16H,1,5-9,11-12H2,2-3H3,(H2,25,26,27,28);2*3,8,10-13,17,26H,1,4-7,9H2,2H3,(H2,20,21,22,23)/t14-,15-,16+,22?,23+;14-,15-,16+,22?,23-;11-,13+,17+;11-,13+,17-/m0000/s1.

What are the key properties of 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[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-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1533.93 g/mol, XLogP of 13.40, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-[(S)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(R)-cyclopropyl(hydroxy)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(3S,6S)-2-fluoro-2-methylspiro[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,6S)-2-fluoro-2-methylspiro[2.4]heptan-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158972433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).