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-(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;methane

C59H79F2N15O7 — CID 158596910

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-(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;methane

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-(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;methane (PubChem CID 158596910) has the molecular formula C59H79F2N15O7 and a molecular weight of 1148.37 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-(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;methane.

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-(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;methane
• PubChem CID: 158596910
• Molecular Formula: C59H79F2N15O7
• Molecular Weight: 1148.37 g/mol
• Exact Mass: 1147.63
• 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-(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;methane
• SMILES: C.C.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.C19H23N5O2.C18H21F2N5O2.2CH4/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;1-3-15(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);3,8,10-13H,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);2*1H4/t12-,13+;11-,13+;10-,11+;;/m000../s1
• InChIKey: HVDMRBUPCHRQPI-MUXUWODVSA-N
• XLogP: 9.46
• TPSA: 282.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.37
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-(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;methane?

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-(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;methane (CID 158596910) 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-(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;methane.

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-(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;methane?

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-(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;methane is C.C.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-[[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;methane?

The InChIKey is HVDMRBUPCHRQPI-MUXUWODVSA-N. The full InChI is InChI=1S/C20H27N5O3.C19H23N5O2.C18H21F2N5O2.2CH4/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;1-3-15(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);3,8,10-13H,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);2*1H4/t12-,13+;11-,13+;10-,11+;;/m000../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-(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;methane?

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-(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;methane has a molecular weight of 1148.37 g/mol, XLogP of 9.46, 14 rotatable bonds, 6 hydrogen bond donors, and 16 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-(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;methane is sourced from PubChem (CID 158596910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).