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

C19H23BrN6O2S — CID 135468464

IUPAC2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCCOC)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN6O2S/c1-4-14(18(27)22-9-10-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-12(20)6-8-13/h5-8,14,21H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-16+
InChIKeyBFQZYUVHZHACIO-LTGZKZEYSA-N
MW479.40 g/mol
LogP2.93
Rot. Bonds8

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

2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (PubChem CID 135468464) has the molecular formula C19H23BrN6O2S and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
PubChem CID135468464
Molecular FormulaC19H23BrN6O2S
Molecular Weight479.40 g/mol
Exact Mass478.08
IUPAC Name2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCCOC)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN6O2S/c1-4-14(18(27)22-9-10-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-12(20)6-8-13/h5-8,14,21H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-16+
InChIKeyBFQZYUVHZHACIO-LTGZKZEYSA-N
XLogP2.93
TPSA108.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide (CID 135468464) is 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)NCCOC)n1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
The InChIKey is BFQZYUVHZHACIO-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H23BrN6O2S/c1-4-14(18(27)22-9-10-28-3)29-19-23-17-15(11(2)24-25-17)16(21)26(19)13-7-5-12(20)6-8-13/h5-8,14,21H,4,9-10H2,1-3H3,(H,22,27)(H,24,25)/b21-16+.
What are the key properties of 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide?
2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide has a molecular weight of 479.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 135468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).