N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

C25H25FN6O — CID 42679920

IUPACN-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1ccc(-n2nc(C)c3c(NCCNC(=O)c4ccc(F)cc4)nc(C4CC4)nc32)cc1
InChIInChI=1S/C25H25FN6O/c1-15-3-11-20(12-4-15)32-24-21(16(2)31-32)23(29-22(30-24)17-5-6-17)27-13-14-28-25(33)18-7-9-19(26)10-8-18/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyQOUZVERPLXFNDP-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.29
Rot. Bonds7

About N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide

N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (PubChem CID 42679920) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
PubChem CID42679920
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC NameN-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
SMILESCc1ccc(-n2nc(C)c3c(NCCNC(=O)c4ccc(F)cc4)nc(C4CC4)nc32)cc1
InChIInChI=1S/C25H25FN6O/c1-15-3-11-20(12-4-15)32-24-21(16(2)31-32)23(29-22(30-24)17-5-6-17)27-13-14-28-25(33)18-7-9-19(26)10-8-18/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,28,33)(H,27,29,30)
InChIKeyQOUZVERPLXFNDP-UHFFFAOYSA-N
XLogP4.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide with MolForge

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Related Compounds

1-tert-butyl-3-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]urea
CID 42677283
N-[2-[[1-(3-chlorophenyl)-6-cyclohexyl-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-methoxybenzamide
CID 42679153
N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42673714
N-[2-[(2-cyclopropylquinazolin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42809176
N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide
CID 42675620
N-[4-[[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679259
N-[4-[[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679304
6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbohydrazide
CID 19616679
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42674096
4-chloro-N-[2-[(6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 42677304
methyl 6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 19616678

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide (CID 42679920) is N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is Cc1ccc(-n2nc(C)c3c(NCCNC(=O)c4ccc(F)cc4)nc(C4CC4)nc32)cc1.
What is the InChIKey of N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
The InChIKey is QOUZVERPLXFNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15-3-11-20(12-4-15)32-24-21(16(2)31-32)23(29-22(30-24)17-5-6-17)27-13-14-28-25(33)18-7-9-19(26)10-8-18/h3-4,7-12,17H,5-6,13-14H2,1-2H3,(H,28,33)(H,27,29,30).
What are the key properties of N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide?
N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 444.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-cyclopropyl-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42679920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).