N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

C25H23F3N6O2 — CID 90456270

IUPACN-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2cnn(C)c2n1
InChIInChI=1S/C25H23F3N6O2/c1-15-6-7-18(30-24(35)16-4-3-5-17(12-16)25(26,27)28)13-19(15)21-31-22-20(14-29-33(22)2)23(32-21)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyWQXYUSBTQMBASI-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.45
Rot. Bonds4

About N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456270) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90456270
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2cnn(C)c2n1
InChIInChI=1S/C25H23F3N6O2/c1-15-6-7-18(30-24(35)16-4-3-5-17(12-16)25(26,27)28)13-19(15)21-31-22-20(14-29-33(22)2)23(32-21)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyWQXYUSBTQMBASI-UHFFFAOYSA-N
XLogP4.45
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 90456270) is N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2cnn(C)c2n1.
What is the InChIKey of N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WQXYUSBTQMBASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-15-6-7-18(30-24(35)16-4-3-5-17(12-16)25(26,27)28)13-19(15)21-31-22-20(14-29-33(22)2)23(32-21)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35).
What are the key properties of N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).