N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide

C24H23F2N7O2 — CID 22346979

IUPACN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-35-19-10-13(2-5-18(19)31-24(34)16-4-3-14(25)11-17(16)26)21-20-22(27)29-12-30-23(20)33(32-21)15-6-8-28-9-7-15/h2-5,10-12,15,28H,6-9H2,1H3,(H,31,34)(H2,27,29,30)
InChIKeyHHUNTDXIVOLKPQ-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.54
Rot. Bonds5

About N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide

N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide (PubChem CID 22346979) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
PubChem CID22346979
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC NameN-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-35-19-10-13(2-5-18(19)31-24(34)16-4-3-14(25)11-17(16)26)21-20-22(27)29-12-30-23(20)33(32-21)15-6-8-28-9-7-15/h2-5,10-12,15,28H,6-9H2,1H3,(H,31,34)(H2,27,29,30)
InChIKeyHHUNTDXIVOLKPQ-UHFFFAOYSA-N
XLogP3.54
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301
N-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 164851109
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
CID 22347196
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methylpyridine-3-carboxamide
CID 22347206
N-[4-[4-amino-1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817313
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide (CID 22346979) is N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide is COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide?
The InChIKey is HHUNTDXIVOLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-35-19-10-13(2-5-18(19)31-24(34)16-4-3-14(25)11-17(16)26)21-20-22(27)29-12-30-23(20)33(32-21)15-6-8-28-9-7-15/h2-5,10-12,15,28H,6-9H2,1H3,(H,31,34)(H2,27,29,30).
What are the key properties of N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide?
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide has a molecular weight of 479.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 22346979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).