3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C19H23N7O2 — CID 91810736

About 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 91810736) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 91810736
• Molecular Formula: C19H23N7O2
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.19
• IUPAC Name: 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2C(=O)CC#N
• InChI: InChI=1S/C19H23N7O2/c1-13-5-9-25(16(27)3-7-20)11-15(13)24(2)18-14-6-10-26(17(28)4-8-21)19(14)23-12-22-18/h12-13,15H,3-6,9-11H2,1-2H3/t13-,15+/m1/s1
• InChIKey: IWQPMXXNYBNOPK-HIFRSBDPSA-N
• XLogP: 0.87
• TPSA: 117.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 91810736) is 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1CCN2C(=O)CC#N.

What is the InChIKey of 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is IWQPMXXNYBNOPK-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-13-5-9-25(16(27)3-7-20)11-15(13)24(2)18-14-6-10-26(17(28)4-8-21)19(14)23-12-22-18/h12-13,15H,3-6,9-11H2,1-2H3/t13-,15+/m1/s1.

What are the key properties of 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?

3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 381.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3-[[7-(2-cyanoacetyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 91810736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).