7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile

C27H37N9O3 — CID 69445838

About 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 69445838) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
• PubChem CID: 69445838
• Molecular Formula: C27H37N9O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.30
• IUPAC Name: 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
• SMILES: CN1CCN(CC2NC(=O)C3(CCN(C(=O)n4cc(CC(C)(C)C)c5nc(C#N)ncc54)CC3)NC2=O)CC1
• InChI: InChI=1S/C27H37N9O3/c1-26(2,3)13-18-16-36(20-15-29-21(14-28)31-22(18)20)25(39)35-7-5-27(6-8-35)24(38)30-19(23(37)32-27)17-34-11-9-33(4)10-12-34/h15-16,19H,5-13,17H2,1-4H3,(H,30,38)(H,32,37)
• InChIKey: NTZDULDRJPUNJE-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 139.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The IUPAC name of 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile (CID 69445838) is 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile is CN1CCN(CC2NC(=O)C3(CCN(C(=O)n4cc(CC(C)(C)C)c5nc(C#N)ncc54)CC3)NC2=O)CC1.

What is the InChIKey of 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

The InChIKey is NTZDULDRJPUNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-26(2,3)13-18-16-36(20-15-29-21(14-28)31-22(18)20)25(39)35-7-5-27(6-8-35)24(38)30-19(23(37)32-27)17-34-11-9-33(4)10-12-34/h15-16,19H,5-13,17H2,1-4H3,(H,30,38)(H,32,37).

What are the key properties of 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?

7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 535.65 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-dimethylpropyl)-5-[3-[(4-methylpiperazin-1-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carbonyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69445838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).