2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C22H29N7OS — CID 86895440

IUPAC2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCN(c3nc(C)nc4c3cnn4C)CC2)cc1
InChIInChI=1S/C22H29N7OS/c1-16-4-6-18(7-5-16)31-13-8-23-20(30)15-28-9-11-29(12-10-28)22-19-14-24-27(3)21(19)25-17(2)26-22/h4-7,14H,8-13,15H2,1-3H3,(H,23,30)
InChIKeyVYQRNDJPWVOBDS-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 86895440) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID86895440
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN2CCN(c3nc(C)nc4c3cnn4C)CC2)cc1
InChIInChI=1S/C22H29N7OS/c1-16-4-6-18(7-5-16)31-13-8-23-20(30)15-28-9-11-29(12-10-28)22-19-14-24-27(3)21(19)25-17(2)26-22/h4-7,14H,8-13,15H2,1-3H3,(H,23,30)
InChIKeyVYQRNDJPWVOBDS-UHFFFAOYSA-N
XLogP2.01
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 86895440) is 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN2CCN(c3nc(C)nc4c3cnn4C)CC2)cc1.
What is the InChIKey of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is VYQRNDJPWVOBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-16-4-6-18(7-5-16)31-13-8-23-20(30)15-28-9-11-29(12-10-28)22-19-14-24-27(3)21(19)25-17(2)26-22/h4-7,14H,8-13,15H2,1-3H3,(H,23,30).
What are the key properties of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 439.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 86895440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).