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

C29H30N6O5 — CID 121457281

IUPACN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)cc1
InChIInChI=1S/C29H30N6O5/c1-40-24-5-3-2-4-22(24)26(36)32-20-8-10-21(11-9-20)35-25-23(16-31-35)28(38)34(18-30-25)17-29(39)12-14-33(15-13-29)27(37)19-6-7-19/h2-5,8-11,16,18-19,39H,6-7,12-15,17H2,1H3,(H,32,36)
InChIKeyOUUVDTAVCZVJCN-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]-2-methoxybenzamide

N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide (PubChem CID 121457281) 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]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
PubChem CID121457281
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]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)C5CC5)CC4)cnc32)cc1
InChIInChI=1S/C29H30N6O5/c1-40-24-5-3-2-4-22(24)26(36)32-20-8-10-21(11-9-20)35-25-23(16-31-35)28(38)34(18-30-25)17-29(39)12-14-33(15-13-29)27(37)19-6-7-19/h2-5,8-11,16,18-19,39H,6-7,12-15,17H2,1H3,(H,32,36)
InChIKeyOUUVDTAVCZVJCN-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

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]-3-methoxybenzamide
CID 121456905
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-phenylacetamide
CID 121456847
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-[3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-5-methylpyrazine-2-carboxamide
CID 121437020
5-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]anilino]pyridine-2-carbonitrile
CID 121436980
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
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-(2,5-dimethoxybenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436830
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
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435967

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-methoxybenzamide?
The IUPAC name of N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide (CID 121457281) is N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-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]-2-methoxybenzamide?
The canonical SMILES for N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide is COc1ccccc1C(=O)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-methoxybenzamide?
The InChIKey is OUUVDTAVCZVJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c1-40-24-5-3-2-4-22(24)26(36)32-20-8-10-21(11-9-20)35-25-23(16-31-35)28(38)34(18-30-25)17-29(39)12-14-33(15-13-29)27(37)19-6-7-19/h2-5,8-11,16,18-19,39H,6-7,12-15,17H2,1H3,(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]-2-methoxybenzamide?
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-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]-2-methoxybenzamide is sourced from PubChem (CID 121457281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).