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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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

C77H95F2N19O9 — CID 161171092

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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 (PubChem CID 161171092) has the molecular formula C77H95F2N19O9 and a molecular weight of 1468.73 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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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.

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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
• PubChem CID: 161171092
• Molecular Formula: C77H95F2N19O9
• Molecular Weight: 1468.73 g/mol
• Exact Mass: 1467.75
• 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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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
• SMILES: C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C(=O)C4CC4)c23)CC[C@@H]1C.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
• InChI: InChI=1S/C20H27N5O3.C20H24N4O2.C19H23N5O2.C18H21F2N5O2/c1-6-15(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(25)24-11-14(7-4-12(24)2)23-16-8-9-21-20-18(16)15(10-22-20)19(26)13-5-6-13;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/h6,9,11-13H,1,7-8,10H2,2-5H3,(H2,21,22,23,24);3,8-10,12-14H,1,4-7,11H2,2H3,(H2,21,22,23);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)/t12-,13+;12-,14+;11-,13+;10-,11+/m0000/s1
• InChIKey: URELBZNTZHISKG-BFHYLTNMSA-N
• XLogP: 11.32
• TPSA: 360.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.73
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	8
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 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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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?

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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 (CID 161171092) 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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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.

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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?

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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 is C=CC(=O)N1C[C@H](Nc2ccnc3[nH]cc(C(=O)C4CC4)c23)CC[C@@H]1C.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.

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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?

The InChIKey is URELBZNTZHISKG-BFHYLTNMSA-N. The full InChI is InChI=1S/C20H27N5O3.C20H24N4O2.C19H23N5O2.C18H21F2N5O2/c1-6-15(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(25)24-11-14(7-4-12(24)2)23-16-8-9-21-20-18(16)15(10-22-20)19(26)13-5-6-13;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/h6,9,11-13H,1,7-8,10H2,2-5H3,(H2,21,22,23,24);3,8-10,12-14H,1,4-7,11H2,2H3,(H2,21,22,23);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)/t12-,13+;12-,14+;11-,13+;10-,11+/m0000/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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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?

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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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 has a molecular weight of 1468.73 g/mol, XLogP of 11.32, 19 rotatable bonds, 8 hydrogen bond donors, and 20 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-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-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 is sourced from PubChem (CID 161171092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).