N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide

C29H30N6O4 — CID 121456847

IUPACN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)cc1
InChIInChI=1S/C29H30N6O4/c36-25(16-20-4-2-1-3-5-20)32-22-8-10-23(11-9-22)35-26-24(17-31-35)28(38)34(19-30-26)18-29(39)12-14-33(15-13-29)27(37)21-6-7-21/h1-5,8-11,17,19,21,39H,6-7,12-16,18H2,(H,32,36)
InChIKeyZIXOODDATRUOPH-UHFFFAOYSA-N
MW526.60 g/mol
LogP2.53
Rot. Bonds7

About N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide

N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide (PubChem CID 121456847) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 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]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
PubChem CID121456847
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC NameN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)cc1
InChIInChI=1S/C29H30N6O4/c36-25(16-20-4-2-1-3-5-20)32-22-8-10-23(11-9-22)35-26-24(17-31-35)28(38)34(19-30-26)18-29(39)12-14-33(15-13-29)27(37)21-6-7-21/h1-5,8-11,17,19,21,39H,6-7,12-16,18H2,(H,32,36)
InChIKeyZIXOODDATRUOPH-UHFFFAOYSA-N
XLogP2.53
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
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]-2-methoxybenzamide
CID 121457281
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-methoxybenzamide
CID 121456905
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-[4-[(2-fluoro-3-pyridinyl)amino]cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121435639
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436316
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435967
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085

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]-2-phenylacetamide?
The IUPAC name of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide (CID 121456847) is N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide.
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]-2-phenylacetamide?
The canonical SMILES for N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)cc1.
What is the InChIKey of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide?
The InChIKey is ZIXOODDATRUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c36-25(16-20-4-2-1-3-5-20)32-22-8-10-23(11-9-22)35-26-24(17-31-35)28(38)34(19-30-26)18-29(39)12-14-33(15-13-29)27(37)21-6-7-21/h1-5,8-11,17,19,21,39H,6-7,12-16,18H2,(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]-2-phenylacetamide?
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide has a molecular weight of 526.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-phenylacetamide is sourced from PubChem (CID 121456847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).