3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile

C20H27N7O — CID 118115661

About 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile

3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile (PubChem CID 118115661) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
• PubChem CID: 118115661
• Molecular Formula: C20H27N7O
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.23
• IUPAC Name: 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile
• SMILES: CN(C)C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCC#N)c23)C1
• InChI: InChI=1S/C20H27N7O/c1-26(2)10-5-8-17(28)27-11-4-7-16(13-27)25-20-18-15(6-3-9-21)12-22-19(18)23-14-24-20/h5,8,12,14,16H,3-4,6-7,10-11,13H2,1-2H3,(H2,22,23,24,25)/b8-5+/t16-/m1/s1
• InChIKey: IJDMEPQCRJRKAM-CDVVCGDMSA-N
• XLogP: 1.93
• TPSA: 100.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?

The IUPAC name of 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile (CID 118115661) is 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile.

What is the SMILES notation for 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?

The canonical SMILES for 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile is CN(C)C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(CCC#N)c23)C1.

What is the InChIKey of 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?

The InChIKey is IJDMEPQCRJRKAM-CDVVCGDMSA-N. The full InChI is InChI=1S/C20H27N7O/c1-26(2)10-5-8-17(28)27-11-4-7-16(13-27)25-20-18-15(6-3-9-21)12-22-19(18)23-14-24-20/h5,8,12,14,16H,3-4,6-7,10-11,13H2,1-2H3,(H2,22,23,24,25)/b8-5+/t16-/m1/s1.

What are the key properties of 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile?

3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile has a molecular weight of 381.48 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanenitrile is sourced from PubChem (CID 118115661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).