N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C22H19N5O4S — CID 1445527

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(-n2ncc3c(SCC(=O)NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C22H19N5O4S/c1-29-16-5-3-15(4-6-16)27-21-17(10-26-27)22(25-12-24-21)32-11-20(28)23-9-14-2-7-18-19(8-14)31-13-30-18/h2-8,10,12H,9,11,13H2,1H3,(H,23,28)
InChIKeyGXQSGRMABDDJJQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.96
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 1445527) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID1445527
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1ccc(-n2ncc3c(SCC(=O)NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIInChI=1S/C22H19N5O4S/c1-29-16-5-3-15(4-6-16)27-21-17(10-26-27)22(25-12-24-21)32-11-20(28)23-9-14-2-7-18-19(8-14)31-13-30-18/h2-8,10,12H,9,11,13H2,1H3,(H,23,28)
InChIKeyGXQSGRMABDDJJQ-UHFFFAOYSA-N
XLogP2.96
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637681
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46693282
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832321
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 99154660
N-(4-ethoxyphenyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 1445511
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832730
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 18561852
cyclohexyl 2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 1445471
N-(2,4-dimethoxyphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 18561790
N-[4-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
CID 1445514

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 1445527) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is COc1ccc(-n2ncc3c(SCC(=O)NCc4ccc5c(c4)OCO5)ncnc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is GXQSGRMABDDJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-29-16-5-3-15(4-6-16)27-21-17(10-26-27)22(25-12-24-21)32-11-20(28)23-9-14-2-7-18-19(8-14)31-13-30-18/h2-8,10,12H,9,11,13H2,1H3,(H,23,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 449.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 1445527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).