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

C20H25ClN6OS — CID 135407490

IUPAC2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccccc1Cl
InChIInChI=1S/C20H25ClN6OS/c1-5-15(19(28)26(6-2)7-3)29-20-23-18-16(12(4)24-25-18)17(22)27(20)14-11-9-8-10-13(14)21/h8-11,15,22H,5-7H2,1-4H3,(H,24,25)/b22-17+
InChIKeyAFXJCUFNEDDTMR-OQKWZONESA-N
MW432.98 g/mol
LogP3.93
Rot. Bonds7

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

2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide (PubChem CID 135407490) has the molecular formula C20H25ClN6OS and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide
PubChem CID135407490
Molecular FormulaC20H25ClN6OS
Molecular Weight432.98 g/mol
Exact Mass432.15
IUPAC Name2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccccc1Cl
InChIInChI=1S/C20H25ClN6OS/c1-5-15(19(28)26(6-2)7-3)29-20-23-18-16(12(4)24-25-18)17(22)27(20)14-11-9-8-10-13(14)21/h8-11,15,22H,5-7H2,1-4H3,(H,24,25)/b22-17+
InChIKeyAFXJCUFNEDDTMR-OQKWZONESA-N
XLogP3.93
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide (CID 135407490) is 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide is [H]/N=c1\c2c(C)[nH]nc2nc(SC(CC)C(=O)N(CC)CC)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide?
The InChIKey is AFXJCUFNEDDTMR-OQKWZONESA-N. The full InChI is InChI=1S/C20H25ClN6OS/c1-5-15(19(28)26(6-2)7-3)29-20-23-18-16(12(4)24-25-18)17(22)27(20)14-11-9-8-10-13(14)21/h8-11,15,22H,5-7H2,1-4H3,(H,24,25)/b22-17+.
What are the key properties of 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide?
2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide has a molecular weight of 432.98 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N,N-diethylbutanamide is sourced from PubChem (CID 135407490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).