N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

C25H23FN6O2 — CID 135356326

IUPACN-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn([C@H]3C=C[C@H](F)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H23FN6O2/c1-34-20-5-3-2-4-19(20)25(33)28-13-15-6-8-16(9-7-15)22-21-23(27)29-14-30-24(21)32(31-22)18-11-10-17(26)12-18/h2-11,14,17-18H,12-13H2,1H3,(H,28,33)(H2,27,29,30)/t17-,18-/m0/s1
InChIKeyFQZHOFGGGRJGJS-ROUUACIJSA-N
MW458.50 g/mol
LogP3.85
Rot. Bonds6

About N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 135356326) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID135356326
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC NameN-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn([C@H]3C=C[C@H](F)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H23FN6O2/c1-34-20-5-3-2-4-19(20)25(33)28-13-15-6-8-16(9-7-15)22-21-23(27)29-14-30-24(21)32(31-22)18-11-10-17(26)12-18/h2-11,14,17-18H,12-13H2,1H3,(H,28,33)(H2,27,29,30)/t17-,18-/m0/s1
InChIKeyFQZHOFGGGRJGJS-ROUUACIJSA-N
XLogP3.85
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 135356326) is N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn([C@H]3C=C[C@H](F)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is FQZHOFGGGRJGJS-ROUUACIJSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-34-20-5-3-2-4-19(20)25(33)28-13-15-6-8-16(9-7-15)22-21-23(27)29-14-30-24(21)32(31-22)18-11-10-17(26)12-18/h2-11,14,17-18H,12-13H2,1H3,(H,28,33)(H2,27,29,30)/t17-,18-/m0/s1.
What are the key properties of N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 458.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-[(1R,4R)-4-fluorocyclopent-2-en-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 135356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).