3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H23F3N6O3 — CID 16746701

IUPAC3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(-n2ncc3c(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C)ncnc32)cc1
InChIInChI=1S/C28H23F3N6O3/c1-16-4-5-17(27(38)35-18-6-11-24(40-3)22(13-18)28(29,30)31)12-23(16)36-25-21-14-34-37(26(21)33-15-32-25)19-7-9-20(39-2)10-8-19/h4-15H,1-3H3,(H,35,38)(H,32,33,36)
InChIKeyBGKAJLBCRBKGHP-UHFFFAOYSA-N
MW548.53 g/mol
LogP6.16
Rot. Bonds7

About 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 16746701) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID16746701
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1ccc(-n2ncc3c(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C)ncnc32)cc1
InChIInChI=1S/C28H23F3N6O3/c1-16-4-5-17(27(38)35-18-6-11-24(40-3)22(13-18)28(29,30)31)12-23(16)36-25-21-14-34-37(26(21)33-15-32-25)19-7-9-20(39-2)10-8-19/h4-15H,1-3H3,(H,35,38)(H,32,33,36)
InChIKeyBGKAJLBCRBKGHP-UHFFFAOYSA-N
XLogP6.16
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164
N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[(6-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 46873217
3-[[6-(2,6-dimethylmorpholin-4-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 77397939
4-methoxy-N-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400175
N-(2,5-dimethylpyrazol-3-yl)-4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 23400195
N,4-dimethyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400212
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 23400178
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400240
N-[4-methoxy-3-(trifluoromethyl)phenyl]-3-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-(trifluoromethyl)benzamide
CID 77014415
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017510

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 16746701) is 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(-n2ncc3c(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C)ncnc32)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is BGKAJLBCRBKGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-16-4-5-17(27(38)35-18-6-11-24(40-3)22(13-18)28(29,30)31)12-23(16)36-25-21-14-34-37(26(21)33-15-32-25)19-7-9-20(39-2)10-8-19/h4-15H,1-3H3,(H,35,38)(H,32,33,36).
What are the key properties of 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 548.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 16746701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).