1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C19H21N5O4S — CID 164692524

IUPAC1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCn1ncc2c(=O)[nH]c(CN3CCC4(CC3)OCCc3sc(C(=O)O)cc34)nc21
InChIInChI=1S/C19H21N5O4S/c1-23-16-11(9-20-23)17(25)22-15(21-16)10-24-5-3-19(4-6-24)12-8-14(18(26)27)29-13(12)2-7-28-19/h8-9H,2-7,10H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyYLNVBYVHBDROAG-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.48
Rot. Bonds3

About 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164692524) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164692524
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESCn1ncc2c(=O)[nH]c(CN3CCC4(CC3)OCCc3sc(C(=O)O)cc34)nc21
InChIInChI=1S/C19H21N5O4S/c1-23-16-11(9-20-23)17(25)22-15(21-16)10-24-5-3-19(4-6-24)12-8-14(18(26)27)29-13(12)2-7-28-19/h8-9H,2-7,10H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyYLNVBYVHBDROAG-UHFFFAOYSA-N
XLogP1.48
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid with MolForge

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Related Compounds

1-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731455
1'-[(2S)-1-methylpyrrolidine-2-carbonyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164694944
1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695218
1'-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691982
1'-(6-methyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691073
1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154571556
1'-(2-propyl-1,3-thiazole-4-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164697025
1'-(5-cyano-4,6-dimethyl-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164699727
6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965547
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609
1-methyl-6-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137252345
1'-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164689059

Frequently Asked Questions

What is the IUPAC name of 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164692524) is 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is Cn1ncc2c(=O)[nH]c(CN3CCC4(CC3)OCCc3sc(C(=O)O)cc34)nc21.
What is the InChIKey of 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is YLNVBYVHBDROAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-23-16-11(9-20-23)17(25)22-15(21-16)10-24-5-3-19(4-6-24)12-8-14(18(26)27)29-13(12)2-7-28-19/h8-9H,2-7,10H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 415.48 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).