4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)

C79H100F9N29O6 — CID 159924317

About 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)

4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one) (PubChem CID 159924317) has the molecular formula C79H100F9N29O6 and a molecular weight of 1722.85 g/mol. Its IUPAC name is 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one).

Molecular Properties

• Compound Name: 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)
• PubChem CID: 159924317
• Molecular Formula: C79H100F9N29O6
• Molecular Weight: 1722.85 g/mol
• Exact Mass: 1721.83
• IUPAC Name: 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)
• SMILES: CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)CCC#N)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)CCC(F)(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1.CN(c1ncnc2[nH]ccc12)N1CCOC(C(=O)CCC#N)C1
• InChI: InChI=1S/C17H22F3N5O.C17H22N6O.2C15H19F3N6O.C15H18N6O2/c1-16(13(26)4-7-17(18,19)20)6-3-9-25(10-16)24(2)15-12-5-8-21-14(12)22-11-23-15;1-17(14(24)5-3-8-18)7-4-10-23(11-17)22(2)16-13-6-9-19-15(13)20-12-21-16;2*1-22(14-11-3-4-19-13(11)20-10-21-14)24-6-2-5-23(7-8-24)12(25)9-15(16,17)18;1-20(15-11-4-6-17-14(11)18-10-19-15)21-7-8-23-13(9-21)12(22)3-2-5-16/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,21,22,23);6,9,12H,3-5,7,10-11H2,1-2H3,(H,19,20,21);2*3-4,10H,2,5-9H2,1H3,(H,19,20,21);4,6,10,13H,2-3,7-9H2,1H3,(H,17,18,19)
• InChIKey: NYUSSCDDLXGKRU-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 388.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1722.85
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)?

The IUPAC name of 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one) (CID 159924317) is 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one).

What is the SMILES notation for 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)?

The canonical SMILES for 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one) is CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)CCC#N)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C)(C(=O)CCC(F)(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC(F)(F)F)CC1.CN(c1ncnc2[nH]ccc12)N1CCOC(C(=O)CCC#N)C1.

What is the InChIKey of 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)?

The InChIKey is NYUSSCDDLXGKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O.C17H22N6O.2C15H19F3N6O.C15H18N6O2/c1-16(13(26)4-7-17(18,19)20)6-3-9-25(10-16)24(2)15-12-5-8-21-14(12)22-11-23-15;1-17(14(24)5-3-8-18)7-4-10-23(11-17)22(2)16-13-6-9-19-15(13)20-12-21-16;2*1-22(14-11-3-4-19-13(11)20-10-21-14)24-6-2-5-23(7-8-24)12(25)9-15(16,17)18;1-20(15-11-4-6-17-14(11)18-10-19-15)21-7-8-23-13(9-21)12(22)3-2-5-16/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,21,22,23);6,9,12H,3-5,7,10-11H2,1-2H3,(H,19,20,21);2*3-4,10H,2,5-9H2,1H3,(H,19,20,21);4,6,10,13H,2-3,7-9H2,1H3,(H,17,18,19).

What are the key properties of 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one)?

4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one) has a molecular weight of 1722.85 g/mol, XLogP of 10.08, 21 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholin-2-yl]-4-oxobutanenitrile;4,4,4-trifluoro-1-[3-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one;bis(3,3,3-trifluoro-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]propan-1-one) is sourced from PubChem (CID 159924317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).