3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C16H20N6O7 — CID 91365690

About 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 91365690) has the molecular formula C16H20N6O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 91365690
• Molecular Formula: C16H20N6O7
• Molecular Weight: 408.37 g/mol
• Exact Mass: 408.14
• IUPAC Name: 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC1C(N(C)c2ncnc3[nH]ccc23)C(O)(O)N(C(=O)CC#N)C(O)(O)C1(O)O
• InChI: InChI=1S/C16H20N6O7/c1-8-11(21(2)13-9-4-6-18-12(9)19-7-20-13)15(26,27)22(10(23)3-5-17)16(28,29)14(8,24)25/h4,6-8,11,24-29H,3H2,1-2H3,(H,18,19,20)
• InChIKey: OPWKXKKWFVFNKM-UHFFFAOYSA-N
• XLogP: -2.89
• TPSA: 210.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	408.37
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 91365690) is 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is CC1C(N(C)c2ncnc3[nH]ccc23)C(O)(O)N(C(=O)CC#N)C(O)(O)C1(O)O.

What is the InChIKey of 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is OPWKXKKWFVFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O7/c1-8-11(21(2)13-9-4-6-18-12(9)19-7-20-13)15(26,27)22(10(23)3-5-17)16(28,29)14(8,24)25/h4,6-8,11,24-29H,3H2,1-2H3,(H,18,19,20).

What are the key properties of 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 408.37 g/mol, XLogP of -2.89, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 91365690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).