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

C19H17ClN6O2S — CID 135498167

IUPAC2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O2S/c1-11-16-17(21)26(13-5-2-4-12(20)8-13)19(23-18(16)25-24-11)29-10-15(27)22-9-14-6-3-7-28-14/h2-8,21H,9-10H2,1H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyKSWQRZVNXZPOEF-HEHNFIMWSA-N
MW428.91 g/mol
LogP3.19
Rot. Bonds6

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

2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 135498167) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID135498167
Molecular FormulaC19H17ClN6O2S
Molecular Weight428.91 g/mol
Exact Mass428.08
IUPAC Name2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILES[H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1cccc(Cl)c1
InChIInChI=1S/C19H17ClN6O2S/c1-11-16-17(21)26(13-5-2-4-12(20)8-13)19(23-18(16)25-24-11)29-10-15(27)22-9-14-6-3-7-28-14/h2-8,21H,9-10H2,1H3,(H,22,27)(H,24,25)/b21-17+
InChIKeyKSWQRZVNXZPOEF-HEHNFIMWSA-N
XLogP3.19
TPSA112.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 135498167) is 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is [H]/N=c1\c2c(C)[nH]nc2nc(SCC(=O)NCc2ccco2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is KSWQRZVNXZPOEF-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c1-11-16-17(21)26(13-5-2-4-12(20)8-13)19(23-18(16)25-24-11)29-10-15(27)22-9-14-6-3-7-28-14/h2-8,21H,9-10H2,1H3,(H,22,27)(H,24,25)/b21-17+.
What are the key properties of 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 428.91 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-4-imino-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 135498167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).