(E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

C100H134F2N26O8 — CID 167693680

About (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one

(E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 167693680) has the molecular formula C100H134F2N26O8 and a molecular weight of 1866.34 g/mol. Its IUPAC name is (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167693680
• Molecular Formula: C100H134F2N26O8
• Molecular Weight: 1866.34 g/mol
• Exact Mass: 1865.08
• IUPAC Name: (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-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(C4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CC4COC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4C[C@H]4COC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4C[C@@H]4COC)c23)CC[C@@H]1C.C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)CN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C22H32N6O.3C20H27N5O2.C18H21F2N5O/c1-15-6-9-18(13-28(15)19(29)5-4-10-27(2)3)26-22-20-17(11-16-7-8-16)12-23-21(20)24-14-25-22;3*1-4-17(26)25-9-14(6-5-12(25)2)24-20-18-16(15-7-13(15)10-27-3)8-21-19(18)22-11-23-20;1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h4-5,12,14-16,18H,6-11,13H2,1-3H3,(H2,23,24,25,26);3*4,8,11-15H,1,5-7,9-10H2,2-3H3,(H2,21,22,23,24);3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/b5-4+;;;;/t15-,18+;12-,13?,14+,15?;12-,13+,14+,15-;12-,13-,14+,15+;10-,11+,13?/m00000/s1
• InChIKey: XIEKVVMZLXRAJX-BTEDTTMNSA-N
• XLogP: 13.93
• TPSA: 400.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.34
LogP ≤ 5	13.93
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 (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 167693680) is (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-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(C4CC4(F)F)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C4CC4COC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4C[C@H]4COC)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@H]4C[C@@H]4COC)c23)CC[C@@H]1C.C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(CC4CC4)c23)CN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is XIEKVVMZLXRAJX-BTEDTTMNSA-N. The full InChI is InChI=1S/C22H32N6O.3C20H27N5O2.C18H21F2N5O/c1-15-6-9-18(13-28(15)19(29)5-4-10-27(2)3)26-22-20-17(11-16-7-8-16)12-23-21(20)24-14-25-22;3*1-4-17(26)25-9-14(6-5-12(25)2)24-20-18-16(15-7-13(15)10-27-3)8-21-19(18)22-11-23-20;1-3-14(26)25-8-11(5-4-10(25)2)24-17-15-12(13-6-18(13,19)20)7-21-16(15)22-9-23-17/h4-5,12,14-16,18H,6-11,13H2,1-3H3,(H2,23,24,25,26);3*4,8,11-15H,1,5-7,9-10H2,2-3H3,(H2,21,22,23,24);3,7,9-11,13H,1,4-6,8H2,2H3,(H2,21,22,23,24)/b5-4+;;;;/t15-,18+;12-,13?,14+,15?;12-,13+,14+,15-;12-,13-,14+,15+;10-,11+,13?/m00000/s1.

What are the key properties of (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one?

(E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 1866.34 g/mol, XLogP of 13.93, 29 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,5R)-5-[[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;1-[(2S,5R)-5-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[(1S,2S)-2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(2S,5R)-5-[[5-[2-(methoxymethyl)cyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167693680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).