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

C27H20F3N5O2 — CID 146622078

IUPAC4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)c2[nH]ccc2n1
InChIInChI=1S/C27H20F3N5O2/c1-16-10-11-18(25(36)32-19-8-5-9-20(15-19)37-27(28,29)30)14-22(16)34-26-33-21-12-13-31-24(21)23(35-26)17-6-3-2-4-7-17/h2-15,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyZMCQTELMGOLBOZ-UHFFFAOYSA-N
MW503.48 g/mol
LogP6.83
Rot. Bonds6

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

4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146622078) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146622078
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)c2[nH]ccc2n1
InChIInChI=1S/C27H20F3N5O2/c1-16-10-11-18(25(36)32-19-8-5-9-20(15-19)37-27(28,29)30)14-22(16)34-26-33-21-12-13-31-24(21)23(35-26)17-6-3-2-4-7-17/h2-15,31H,1H3,(H,32,36)(H,33,34,35)
InChIKeyZMCQTELMGOLBOZ-UHFFFAOYSA-N
XLogP6.83
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146622078) is 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccccc2)c2[nH]ccc2n1.
What is the InChIKey of 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZMCQTELMGOLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-16-10-11-18(25(36)32-19-8-5-9-20(15-19)37-27(28,29)30)14-22(16)34-26-33-21-12-13-31-24(21)23(35-26)17-6-3-2-4-7-17/h2-15,31H,1H3,(H,32,36)(H,33,34,35).
What are the key properties of 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 503.48 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146622078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).