N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide

C20H18FN5O2S — CID 40908844

IUPACN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21
InChIInChI=1S/C20H18FN5O2S/c21-15-4-1-3-14(9-15)12-25-13-23-19-17(20(25)28)11-24-26(19)7-6-22-18(27)10-16-5-2-8-29-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,22,27)
InChIKeyNHHDJTVQZLUQIF-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.20
Rot. Bonds7

About N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide

N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 40908844) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
PubChem CID40908844
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC NameN-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21
InChIInChI=1S/C20H18FN5O2S/c21-15-4-1-3-14(9-15)12-25-13-23-19-17(20(25)28)11-24-26(19)7-6-22-18(27)10-16-5-2-8-29-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,22,27)
InChIKeyNHHDJTVQZLUQIF-UHFFFAOYSA-N
XLogP2.20
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 41232010
2-(4-fluorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908832
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 40908753
3-chloro-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908789
3-fluoro-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391978
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
2-(4-chlorophenoxy)-N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylpropanamide
CID 40908823
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391960
4-methyl-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391959
2-ethoxy-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391957
methyl 2-[2-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-2-oxoethyl]benzoate
CID 42391535

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide (CID 40908844) is N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21.
What is the InChIKey of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
The InChIKey is NHHDJTVQZLUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-15-4-1-3-14(9-15)12-25-13-23-19-17(20(25)28)11-24-26(19)7-6-22-18(27)10-16-5-2-8-29-16/h1-5,8-9,11,13H,6-7,10,12H2,(H,22,27).
What are the key properties of N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide?
N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 411.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40908844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).