2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide

C18H16FN7O2S — CID 136604647

IUPAC2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2ccc(F)cc2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C18H16FN7O2S/c1-10-7-14(21-15(27)9-29-12-5-3-11(19)4-6-12)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)2/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyLTMKZWJYMIYHCV-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide

2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide (PubChem CID 136604647) has the molecular formula C18H16FN7O2S and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
PubChem CID136604647
Molecular FormulaC18H16FN7O2S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CSc2ccc(F)cc2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1
InChIInChI=1S/C18H16FN7O2S/c1-10-7-14(21-15(27)9-29-12-5-3-11(19)4-6-12)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)2/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28)
InChIKeyLTMKZWJYMIYHCV-UHFFFAOYSA-N
XLogP2.02
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 136636840
3-chloro-2,2-dimethyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]propanamide
CID 136604558
3,4-difluoro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604674
2-(4-ethoxyphenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604608
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
2-(3-methoxyphenyl)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604648
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-2-carboxamide
CID 136604596
2-chloro-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604575
2-(2,4-dichlorophenoxy)-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 136604602
ethyl 4-[[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]amino]-4-oxobutanoate
CID 136604319
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 136604594
4-ethoxy-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604567

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide (CID 136604647) is 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide is Cc1cc(NC(=O)CSc2ccc(F)cc2)n(-c2nc3c(cnn3C)c(=O)[nH]2)n1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
The InChIKey is LTMKZWJYMIYHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2S/c1-10-7-14(21-15(27)9-29-12-5-3-11(19)4-6-12)26(24-10)18-22-16-13(17(28)23-18)8-20-25(16)2/h3-8H,9H2,1-2H3,(H,21,27)(H,22,23,28).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide has a molecular weight of 413.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 136604647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).