3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

C22H19Cl2N7O — CID 143491398

About 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile

3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491398) has the molecular formula C22H19Cl2N7O and a molecular weight of 468.35 g/mol. Its IUPAC name is 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 143491398
• Molecular Formula: C22H19Cl2N7O
• Molecular Weight: 468.35 g/mol
• Exact Mass: 467.10
• IUPAC Name: 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: N#Cc1cccnc1Cn1cnc2c(C#N)c(N3CCCCC3)n(CC=C(Cl)Cl)c2c1=O
• InChI: InChI=1S/C22H19Cl2N7O/c23-18(24)6-10-31-20-19(16(12-26)21(31)29-8-2-1-3-9-29)28-14-30(22(20)32)13-17-15(11-25)5-4-7-27-17/h4-7,14H,1-3,8-10,13H2
• InChIKey: QENBFJRFBGNWNZ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 103.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.35
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491398) is 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1cccnc1Cn1cnc2c(C#N)c(N3CCCCC3)n(CC=C(Cl)Cl)c2c1=O.

What is the InChIKey of 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is QENBFJRFBGNWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O/c23-18(24)6-10-31-20-19(16(12-26)21(31)29-8-2-1-3-9-29)28-14-30(22(20)32)13-17-15(11-25)5-4-7-27-17/h4-7,14H,1-3,8-10,13H2.

What are the key properties of 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile?

3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 468.35 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-2-pyridinyl)methyl]-5-(3,3-dichloroprop-2-enyl)-4-oxo-6-piperidin-1-ylpyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).