2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide

C21H27N5O2S — CID 53206517

IUPAC2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-4-11-25(12-5-2)18(27)15-29-21-23-17-13-22-24(3)19(17)20(28)26(21)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14-15H2,1-3H3
InChIKeyJXKNMFWUBUSHAK-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.92
Rot. Bonds9

About 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide

2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide (PubChem CID 53206517) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
PubChem CID53206517
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H27N5O2S/c1-4-11-25(12-5-2)18(27)15-29-21-23-17-13-22-24(3)19(17)20(28)26(21)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14-15H2,1-3H3
InChIKeyJXKNMFWUBUSHAK-UHFFFAOYSA-N
XLogP2.92
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide with MolForge

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Related Compounds

6-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050250
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 53050237
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 53050247
6-benzyl-5-[(2,5-dimethylphenyl)methylsulfanyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050251
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-dipropylacetamide
CID 46921718
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N,N-bis(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734504
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 46347454

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide?
The IUPAC name of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide (CID 53206517) is 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide.
What is the SMILES notation for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide?
The canonical SMILES for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc2cnn(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide?
The InChIKey is JXKNMFWUBUSHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-4-11-25(12-5-2)18(27)15-29-21-23-17-13-22-24(3)19(17)20(28)26(21)14-16-9-7-6-8-10-16/h6-10,13H,4-5,11-12,14-15H2,1-3H3.
What are the key properties of 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide?
2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide has a molecular weight of 413.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-1-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dipropylacetamide is sourced from PubChem (CID 53206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).