2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide

C27H21N5O3S — CID 3346813

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1ncnc3c1cnn3Cc1ccccc1)oc1ccccc12
InChIInChI=1S/C27H21N5O3S/c1-34-24-11-19-18-9-5-6-10-22(18)35-23(19)12-21(24)31-25(33)15-36-27-20-13-30-32(26(20)28-16-29-27)14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,31,33)
InChIKeySXYHFIKLOXTEQS-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.51
Rot. Bonds7

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 3346813) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID3346813
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1ncnc3c1cnn3Cc1ccccc1)oc1ccccc12
InChIInChI=1S/C27H21N5O3S/c1-34-24-11-19-18-9-5-6-10-22(18)35-23(19)12-21(24)31-25(33)15-36-27-20-13-30-32(26(20)28-16-29-27)14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,31,33)
InChIKeySXYHFIKLOXTEQS-UHFFFAOYSA-N
XLogP5.51
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-methoxydibenzofuran-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104422
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 4017402
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112770726
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3533533
2-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2401504
N-(2-methoxydibenzofuran-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4805129
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 16515348
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
CID 665742
N-(2-methoxydibenzofuran-3-yl)-3,3-diphenylpropanamide
CID 2935191
N-(2-methoxydibenzofuran-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817085
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 3697462

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 3346813) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1ncnc3c1cnn3Cc1ccccc1)oc1ccccc12.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is SXYHFIKLOXTEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-34-24-11-19-18-9-5-6-10-22(18)35-23(19)12-21(24)31-25(33)15-36-27-20-13-30-32(26(20)28-16-29-27)14-17-7-3-2-4-8-17/h2-13,16H,14-15H2,1H3,(H,31,33).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 495.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 3346813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).