benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate

C24H29N7O3 — CID 136929572

IUPACbenzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
SMILES[H]/N=C(/O/C(=N\C)C1CCN(C(=O)CCCc2nc3c(cnn3C)c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C24H29N7O3/c1-26-24(34-21(25)16-7-4-3-5-8-16)17-11-13-31(14-12-17)20(32)10-6-9-19-28-22-18(23(33)29-19)15-27-30(22)2/h3-5,7-8,15,17,25H,6,9-14H2,1-2H3,(H,28,29,33)/b25-21+,26-24-
InChIKeyVKSMOIUYLMKRMF-IBRHNAMESA-N
MW463.54 g/mol
LogP2.29
Rot. Bonds6

About benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate

benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate (PubChem CID 136929572) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate.

Molecular Properties

Compound Namebenzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
PubChem CID136929572
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Namebenzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
SMILES[H]/N=C(/O/C(=N\C)C1CCN(C(=O)CCCc2nc3c(cnn3C)c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C24H29N7O3/c1-26-24(34-21(25)16-7-4-3-5-8-16)17-11-13-31(14-12-17)20(32)10-6-9-19-28-22-18(23(33)29-19)15-27-30(22)2/h3-5,7-8,15,17,25H,6,9-14H2,1-2H3,(H,28,29,33)/b25-21+,26-24-
InChIKeyVKSMOIUYLMKRMF-IBRHNAMESA-N
XLogP2.29
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136930790
benzenecarboximidoyl 1-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperidine-4-carboximidate
CID 137083739
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930815
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609
2-[4-[4-[(2E)-2-(dimethylaminomethylidene)but-3-enoyl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 137218698
6-benzyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 163926898
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
1-methyl-6-[3-oxo-3-(5-pyridin-4-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166199861
1-methyl-6-[(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262542

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate?
The IUPAC name of benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate (CID 136929572) is benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate.
What is the SMILES notation for benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate?
The canonical SMILES for benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate is [H]/N=C(/O/C(=N\C)C1CCN(C(=O)CCCc2nc3c(cnn3C)c(=O)[nH]2)CC1)c1ccccc1.
What is the InChIKey of benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate?
The InChIKey is VKSMOIUYLMKRMF-IBRHNAMESA-N. The full InChI is InChI=1S/C24H29N7O3/c1-26-24(34-21(25)16-7-4-3-5-8-16)17-11-13-31(14-12-17)20(32)10-6-9-19-28-22-18(23(33)29-19)15-27-30(22)2/h3-5,7-8,15,17,25H,6,9-14H2,1-2H3,(H,28,29,33)/b25-21+,26-24-.
What are the key properties of benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate?
benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate has a molecular weight of 463.54 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate is sourced from PubChem (CID 136929572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).