2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

C21H25N7S — CID 132778416

About 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 132778416) has the molecular formula C21H25N7S and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• PubChem CID: 132778416
• Molecular Formula: C21H25N7S
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.19
• IUPAC Name: 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
• SMILES: CCCCc1ncc(CN2CCCC2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1
• InChI: InChI=1S/C21H25N7S/c1-2-3-8-19-23-12-15(25-19)14-28-10-5-7-18(28)17-6-4-9-20(26-17)27-21-24-13-16(11-22)29-21/h4,6,9,12-13,18H,2-3,5,7-8,10,14H2,1H3,(H,23,25)(H,24,26,27)
• InChIKey: RDKXVKYGSJDHIH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 132778416) is 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is CCCCc1ncc(CN2CCCC2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1.

What is the InChIKey of 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

The InChIKey is RDKXVKYGSJDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7S/c1-2-3-8-19-23-12-15(25-19)14-28-10-5-7-18(28)17-6-4-9-20(26-17)27-21-24-13-16(11-22)29-21/h4,6,9,12-13,18H,2-3,5,7-8,10,14H2,1H3,(H,23,25)(H,24,26,27).

What are the key properties of 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?

2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 407.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-[(2-butyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 132778416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).