2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide

C21H25FN4O2S — CID 51364020

IUPAC2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2S/c1-4-10-25(11-5-2)18(27)13-29-21-24-17-12-14(3)23-19(17)20(28)26(21)16-8-6-15(22)7-9-16/h6-9,12,23H,4-5,10-11,13H2,1-3H3
InChIKeyQJYCSPKVFQEBKF-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.90
Rot. Bonds8

About 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide

2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide (PubChem CID 51364020) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
PubChem CID51364020
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2S/c1-4-10-25(11-5-2)18(27)13-29-21-24-17-12-14(3)23-19(17)20(28)26(21)16-8-6-15(22)7-9-16/h6-9,12,23H,4-5,10-11,13H2,1-3H3
InChIKeyQJYCSPKVFQEBKF-UHFFFAOYSA-N
XLogP3.90
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 51364157
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 50927342
ethyl 1-[2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 51364053
N-(4-fluorophenyl)-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927251
N-[(2,4-difluorophenyl)methyl]-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364060
N-(2,5-difluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927316
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
CID 51369935
2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 50927752
N-(3-acetylphenyl)-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 50927359
N-ethyl-2-[(6-methyl-4-oxo-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 50927236

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The IUPAC name of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide (CID 51364020) is 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
The InChIKey is QJYCSPKVFQEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-4-10-25(11-5-2)18(27)13-29-21-24-17-12-14(3)23-19(17)20(28)26(21)16-8-6-15(22)7-9-16/h6-9,12,23H,4-5,10-11,13H2,1-3H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide?
2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide has a molecular weight of 416.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide is sourced from PubChem (CID 51364020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).