N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide

C29H30N6O5 — CID 121456905

IUPACN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)c1
InChIInChI=1S/C29H30N6O5/c1-40-23-4-2-3-20(15-23)26(36)32-21-7-9-22(10-8-21)35-25-24(16-31-35)28(38)34(18-30-25)17-29(39)11-13-33(14-12-29)27(37)19-5-6-19/h2-4,7-10,15-16,18-19,39H,5-6,11-14,17H2,1H3,(H,32,36)
InChIKeyISZUKEIJORSNHJ-UHFFFAOYSA-N
MW542.60 g/mol
LogP2.61
Rot. Bonds7

About N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide

N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide (PubChem CID 121456905) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
PubChem CID121456905
Molecular FormulaC29H30N6O5
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC NameN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)c1
InChIInChI=1S/C29H30N6O5/c1-40-23-4-2-3-20(15-23)26(36)32-21-7-9-22(10-8-21)35-25-24(16-31-35)28(38)34(18-30-25)17-29(39)11-13-33(14-12-29)27(37)19-5-6-19/h2-4,7-10,15-16,18-19,39H,5-6,11-14,17H2,1H3,(H,32,36)
InChIKeyISZUKEIJORSNHJ-UHFFFAOYSA-N
XLogP2.61
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
CID 121457281
1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
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
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
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
CID 121456847
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-[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-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
3-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121437026
5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile
CID 121436980
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435967
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide (CID 121456905) is N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)cc2)c1.
What is the InChIKey of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide?
The InChIKey is ISZUKEIJORSNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-40-23-4-2-3-20(15-23)26(36)32-21-7-9-22(10-8-21)35-25-24(16-31-35)28(38)34(18-30-25)17-29(39)11-13-33(14-12-29)27(37)19-5-6-19/h2-4,7-10,15-16,18-19,39H,5-6,11-14,17H2,1H3,(H,32,36).
What are the key properties of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide?
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide has a molecular weight of 542.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 121456905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).