4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

C25H24F3N5O2 — CID 90456181

IUPAC4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CNC2
InChIInChI=1S/C25H24F3N5O2/c1-15-5-6-16(24(34)30-18-4-2-3-17(12-18)25(26,27)28)11-19(15)22-31-21-14-29-13-20(21)23(32-22)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10,13-14H2,1H3,(H,30,34)
InChIKeyHSLLXIXKFOCIQA-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.16
Rot. Bonds4

About 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90456181) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID90456181
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CNC2
InChIInChI=1S/C25H24F3N5O2/c1-15-5-6-16(24(34)30-18-4-2-3-17(12-18)25(26,27)28)11-19(15)22-31-21-14-29-13-20(21)23(32-22)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10,13-14H2,1H3,(H,30,34)
InChIKeyHSLLXIXKFOCIQA-UHFFFAOYSA-N
XLogP4.16
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90456181) is 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1nc2c(c(N3CCOCC3)n1)CNC2.
What is the InChIKey of 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HSLLXIXKFOCIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15-5-6-16(24(34)30-18-4-2-3-17(12-18)25(26,27)28)11-19(15)22-31-21-14-29-13-20(21)23(32-22)33-7-9-35-10-8-33/h2-6,11-12,29H,7-10,13-14H2,1H3,(H,30,34).
What are the key properties of 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 483.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).