N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C33H32F4N8O3 — CID 22347053

IUPACN-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3ccc(CNCCN4CCOCC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C33H32F4N8O3/c1-47-27-16-21(4-9-26(27)42-32(46)24-8-5-22(17-25(24)34)33(35,36)37)29-28-30(38)40-19-41-31(28)45(43-29)23-6-2-20(3-7-23)18-39-10-11-44-12-14-48-15-13-44/h2-9,16-17,19,39H,10-15,18H2,1H3,(H,42,46)(H2,38,40,41)
InChIKeyHTKVAKKAPNVYTR-UHFFFAOYSA-N
MW664.66 g/mol
LogP4.91
Rot. Bonds10

About N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 22347053) has the molecular formula C33H32F4N8O3 and a molecular weight of 664.66 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID22347053
Molecular FormulaC33H32F4N8O3
Molecular Weight664.66 g/mol
Exact Mass664.25
IUPAC NameN-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(-c3ccc(CNCCN4CCOCC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C33H32F4N8O3/c1-47-27-16-21(4-9-26(27)42-32(46)24-8-5-22(17-25(24)34)33(35,36)37)29-28-30(38)40-19-41-31(28)45(43-29)23-6-2-20(3-7-23)18-39-10-11-44-12-14-48-15-13-44/h2-9,16-17,19,39H,10-15,18H2,1H3,(H,42,46)(H2,38,40,41)
InChIKeyHTKVAKKAPNVYTR-UHFFFAOYSA-N
XLogP4.91
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.66
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 22347053) is N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(CNCCN4CCOCC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is HTKVAKKAPNVYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N8O3/c1-47-27-16-21(4-9-26(27)42-32(46)24-8-5-22(17-25(24)34)33(35,36)37)29-28-30(38)40-19-41-31(28)45(43-29)23-6-2-20(3-7-23)18-39-10-11-44-12-14-48-15-13-44/h2-9,16-17,19,39H,10-15,18H2,1H3,(H,42,46)(H2,38,40,41).
What are the key properties of N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 664.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22347053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).