N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide

C24H23FN6O — CID 126717856

IUPACN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3ccccc3F)cc1)nn2C1CCCC1
InChIInChI=1S/C24H23FN6O/c25-19-8-4-3-7-18(19)24(32)27-13-15-9-11-16(12-10-15)21-20-22(26)28-14-29-23(20)31(30-21)17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,27,32)(H2,26,28,29)
InChIKeyFTDGXRLGVYGRMH-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.26
Rot. Bonds5

About N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide (PubChem CID 126717856) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
PubChem CID126717856
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC NameN-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
SMILESNc1ncnc2c1c(-c1ccc(CNC(=O)c3ccccc3F)cc1)nn2C1CCCC1
InChIInChI=1S/C24H23FN6O/c25-19-8-4-3-7-18(19)24(32)27-13-15-9-11-16(12-10-15)21-20-22(26)28-14-29-23(20)31(30-21)17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,27,32)(H2,26,28,29)
InChIKeyFTDGXRLGVYGRMH-UHFFFAOYSA-N
XLogP4.26
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-propan-2-ylbenzamide
CID 126717910
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-ethoxybenzamide
CID 126717887
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3-methylnaphthalene-2-carboxamide
CID 147791738
N-[[4-[4-amino-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 126718114
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-difluorobenzamide
CID 118579073
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 118579148
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
N-[[4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methylbenzamide
CID 129118291
N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-pyridinyl]methyl]-2-methylbenzamide
CID 157350956

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide (CID 126717856) is N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide is Nc1ncnc2c1c(-c1ccc(CNC(=O)c3ccccc3F)cc1)nn2C1CCCC1.
What is the InChIKey of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide?
The InChIKey is FTDGXRLGVYGRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c25-19-8-4-3-7-18(19)24(32)27-13-15-9-11-16(12-10-15)21-20-22(26)28-14-29-23(20)31(30-21)17-5-1-2-6-17/h3-4,7-12,14,17H,1-2,5-6,13H2,(H,27,32)(H2,26,28,29).
What are the key properties of N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide?
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide has a molecular weight of 430.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 126717856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).