2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile

C23H30N10O2S — CID 50995886

About 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile

2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile (PubChem CID 50995886) has the molecular formula C23H30N10O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile.

Molecular Properties

• Compound Name: 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile
• PubChem CID: 50995886
• Molecular Formula: C23H30N10O2S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile
• SMILES: C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)CN(S(=O)(=O)CC#N)C1
• InChI: InChI=1S/C23H30N10O2S/c1-16-11-17(15-33(14-16)36(34,35)10-4-24)28-21-18(20-13-26-22-19(29-20)3-5-25-22)12-27-23(30-21)32-8-6-31(2)7-9-32/h3,5,12-13,16-17H,6-11,14-15H2,1-2H3,(H,25,26)(H,27,28,30)/t16-,17-/m0/s1
• InChIKey: QHRMQKJISSPTFZ-IRXDYDNUSA-N
• XLogP: 1.14
• TPSA: 147.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?

The IUPAC name of 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile (CID 50995886) is 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile.

What is the SMILES notation for 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?

The canonical SMILES for 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile is C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)CN(S(=O)(=O)CC#N)C1.

What is the InChIKey of 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?

The InChIKey is QHRMQKJISSPTFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H30N10O2S/c1-16-11-17(15-33(14-16)36(34,35)10-4-24)28-21-18(20-13-26-22-19(29-20)3-5-25-22)12-27-23(30-21)32-8-6-31(2)7-9-32/h3,5,12-13,16-17H,6-11,14-15H2,1-2H3,(H,25,26)(H,27,28,30)/t16-,17-/m0/s1.

What are the key properties of 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile?

2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile has a molecular weight of 510.63 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-yl]amino]piperidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 50995886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).