3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide

C25H25N7O4S — CID 121436842

IUPAC3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)c1
InChIInChI=1S/C25H25N7O4S/c33-21(29-24-26-8-11-37-24)17-2-1-3-18(12-17)32-20-19(13-28-32)23(35)31(15-27-20)14-25(36)6-9-30(10-7-25)22(34)16-4-5-16/h1-3,8,11-13,15-16,36H,4-7,9-10,14H2,(H,26,29,33)
InChIKeyBKJFNYVFLHHBNQ-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.05
Rot. Bonds6

About 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide

3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 121436842) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID121436842
Molecular FormulaC25H25N7O4S
Molecular Weight519.59 g/mol
Exact Mass519.17
IUPAC Name3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)c1
InChIInChI=1S/C25H25N7O4S/c33-21(29-24-26-8-11-37-24)17-2-1-3-18(12-17)32-20-19(13-28-32)23(35)31(15-27-20)14-25(36)6-9-30(10-7-25)22(34)16-4-5-16/h1-3,8,11-13,15-16,36H,4-7,9-10,14H2,(H,26,29,33)
InChIKeyBKJFNYVFLHHBNQ-UHFFFAOYSA-N
XLogP2.05
TPSA135.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Related Compounds

3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 121436270
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]pyridine-3-carboxamide
CID 121456993
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
CID 121456905
N-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-5-methylpyrazine-2-carboxamide
CID 121437020
3-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121437026
1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436558
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085
3-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121435761
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
CID 121456847

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 121436842) is 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)c1.
What is the InChIKey of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is BKJFNYVFLHHBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c33-21(29-24-26-8-11-37-24)17-2-1-3-18(12-17)32-20-19(13-28-32)23(35)31(15-27-20)14-25(36)6-9-30(10-7-25)22(34)16-4-5-16/h1-3,8,11-13,15-16,36H,4-7,9-10,14H2,(H,26,29,33).
What are the key properties of 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 519.59 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121436842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).