N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C22H22N6OS — CID 99154660

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C22H22N6OS/c1-27(2)17-10-8-16(9-11-17)12-23-20(29)14-30-22-19-13-26-28(21(19)24-15-25-22)18-6-4-3-5-7-18/h3-11,13,15H,12,14H2,1-2H3,(H,23,29)
InChIKeyCQTHPGGVRMRBKX-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.29
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 99154660) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID99154660
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCN(C)c1ccc(CNC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C22H22N6OS/c1-27(2)17-10-8-16(9-11-17)12-23-20(29)14-30-22-19-13-26-28(21(19)24-15-25-22)18-6-4-3-5-7-18/h3-11,13,15H,12,14H2,1-2H3,(H,23,29)
InChIKeyCQTHPGGVRMRBKX-UHFFFAOYSA-N
XLogP3.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 3168223
N,N-diethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 862680
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445527
N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-propylacetamide
CID 18561807
propan-2-yl 2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 645916
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-cyclohexyl-N-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653467

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 99154660) is N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CN(C)c1ccc(CNC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is CQTHPGGVRMRBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-27(2)17-10-8-16(9-11-17)12-23-20(29)14-30-22-19-13-26-28(21(19)24-15-25-22)18-6-4-3-5-7-18/h3-11,13,15H,12,14H2,1-2H3,(H,23,29).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 418.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 99154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).