N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

C28H22F3N5O2 — CID 118706748

IUPACN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1
InChIInChI=1S/C28H22F3N5O2/c1-16-4-3-5-17(2)23(16)35-26(37)19-6-10-20(11-7-19)33-27-34-22-14-15-32-25(22)24(36-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15,32H,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyJCBXPNKZFZAIKT-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.14
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706748) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
PubChem CID118706748
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
SMILESCc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1
InChIInChI=1S/C28H22F3N5O2/c1-16-4-3-5-17(2)23(16)35-26(37)19-6-10-20(11-7-19)33-27-34-22-14-15-32-25(22)24(36-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15,32H,1-2H3,(H,35,37)(H,33,34,36)
InChIKeyJCBXPNKZFZAIKT-UHFFFAOYSA-N
XLogP7.14
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706748) is N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1cccc(C)c1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3[nH]ccc3n2)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is JCBXPNKZFZAIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-16-4-3-5-17(2)23(16)35-26(37)19-6-10-20(11-7-19)33-27-34-22-14-15-32-25(22)24(36-27)18-8-12-21(13-9-18)38-28(29,30)31/h3-15,32H,1-2H3,(H,35,37)(H,33,34,36).
What are the key properties of N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide?
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 517.51 g/mol, XLogP of 7.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).