N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

C23H21N5O3S — CID 18561891

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)c(C)c1
InChIInChI=1S/C23H21N5O3S/c1-14-3-5-18(15(2)9-14)28-22-17(11-26-28)23(25-13-24-22)32-12-21(29)27-16-4-6-19-20(10-16)31-8-7-30-19/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29)
InChIKeyDPEYQXQRSUWNCL-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.93
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 18561891) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
PubChem CID18561891
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1ccc(-n2ncc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)c(C)c1
InChIInChI=1S/C23H21N5O3S/c1-14-3-5-18(15(2)9-14)28-22-17(11-26-28)23(25-13-24-22)32-12-21(29)27-16-4-6-19-20(10-16)31-8-7-30-19/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29)
InChIKeyDPEYQXQRSUWNCL-UHFFFAOYSA-N
XLogP3.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide (CID 18561891) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)ncnc32)c(C)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is DPEYQXQRSUWNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-3-5-18(15(2)9-14)28-22-17(11-26-28)23(25-13-24-22)32-12-21(29)27-16-4-6-19-20(10-16)31-8-7-30-19/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 447.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 18561891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).