2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide

C23H26N6O2S — CID 135503275

About 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide

2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 135503275) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide
• PubChem CID: 135503275
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide
• SMILES: [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCc2ccco2)n1-c1ccc(CC)cc1
• InChI: InChI=1S/C23H26N6O2S/c1-4-15-8-10-16(11-9-15)29-20(24)19-14(3)27-28-21(19)26-23(29)32-18(5-2)22(30)25-13-17-7-6-12-31-17/h6-12,18,24H,4-5,13H2,1-3H3,(H,25,30)(H,27,28)/b24-20+
• InChIKey: ILRHCZBLSYSJEJ-HIXSDJFHSA-N
• XLogP: 3.88
• TPSA: 112.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide?

The IUPAC name of 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide (CID 135503275) is 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide.

What is the SMILES notation for 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide?

The canonical SMILES for 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCc2ccco2)n1-c1ccc(CC)cc1.

What is the InChIKey of 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide?

The InChIKey is ILRHCZBLSYSJEJ-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-4-15-8-10-16(11-9-15)29-20(24)19-14(3)27-28-21(19)26-23(29)32-18(5-2)22(30)25-13-17-7-6-12-31-17/h6-12,18,24H,4-5,13H2,1-3H3,(H,25,30)(H,27,28)/b24-20+.

What are the key properties of 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide?

2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 450.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-ethylphenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 135503275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).