3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile

C28H34N8O4 — CID 170636973

About 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile

3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 170636973) has the molecular formula C28H34N8O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile
• PubChem CID: 170636973
• Molecular Formula: C28H34N8O4
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.27
• IUPAC Name: 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile
• SMILES: CC1(C)C(=O)c2ccc(-c3cnc(NCCOCCOCCOCCN)nc3)nc2N1Cc1cccnc1C#N
• InChI: InChI=1S/C28H34N8O4/c1-28(2)25(37)22-5-6-23(35-26(22)36(28)19-20-4-3-8-31-24(20)16-30)21-17-33-27(34-18-21)32-9-11-39-13-15-40-14-12-38-10-7-29/h3-6,8,17-18H,7,9-15,19,29H2,1-2H3,(H,32,33,34)
• InChIKey: ABLVGEUWFWFRMR-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 161.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile?

The IUPAC name of 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile (CID 170636973) is 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile?

The canonical SMILES for 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile is CC1(C)C(=O)c2ccc(-c3cnc(NCCOCCOCCOCCN)nc3)nc2N1Cc1cccnc1C#N.

What is the InChIKey of 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile?

The InChIKey is ABLVGEUWFWFRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4/c1-28(2)25(37)22-5-6-23(35-26(22)36(28)19-20-4-3-8-31-24(20)16-30)21-17-33-27(34-18-21)32-9-11-39-13-15-40-14-12-38-10-7-29/h3-6,8,17-18H,7,9-15,19,29H2,1-2H3,(H,32,33,34).

What are the key properties of 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile?

3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 546.63 g/mol, XLogP of 2.21, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]pyrimidin-5-yl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 170636973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).