1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C60H79N15O7 — CID 157359440

About 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 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-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 157359440) has the molecular formula C60H79N15O7 and a molecular weight of 1122.39 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 157359440
• Molecular Formula: C60H79N15O7
• Molecular Weight: 1122.39 g/mol
• Exact Mass: 1121.63
• IUPAC Name: 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: C.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C
• InChI: InChI=1S/C20H27N5O3.C20H25N5O2.C19H23N5O2.CH4/c1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-3-16(26)25-10-14(8-7-12(25)2)24-20-17-15(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-2-15(25)24-8-4-7-13(10-24)23-19-16-14(17(26)12-5-3-6-12)9-20-18(16)21-11-22-19;/h5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);3,9,11-14H,1,4-8,10H2,2H3,(H2,21,22,23,24);2,9,11-13H,1,3-8,10H2,(H2,20,21,22,23);1H4/t13-,14+;12-,14+;13-;/m001./s1
• InChIKey: BILQOIBOQUOWKX-VMVHEDFKSA-N
• XLogP: 8.83
• TPSA: 282.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.39
LogP ≤ 5	8.83
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 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 157359440) is 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)C1.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)C4CCC4)c23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is BILQOIBOQUOWKX-VMVHEDFKSA-N. The full InChI is InChI=1S/C20H27N5O3.C20H25N5O2.C19H23N5O2.CH4/c1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-3-16(26)25-10-14(8-7-12(25)2)24-20-17-15(18(27)13-5-4-6-13)9-21-19(17)22-11-23-20;1-2-15(25)24-8-4-7-13(10-24)23-19-16-14(17(26)12-5-3-6-12)9-20-18(16)21-11-22-19;/h5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);3,9,11-14H,1,4-8,10H2,2H3,(H2,21,22,23,24);2,9,11-13H,1,3-8,10H2,(H2,20,21,22,23);1H4/t13-,14+;12-,14+;13-;/m001./s1.

What are the key properties of 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 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-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 1122.39 g/mol, XLogP of 8.83, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-(cyclobutanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 157359440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).