N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide

C25H23F3N6O2 — CID 90463606

IUPACN-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1
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)22-31-20-14-29-33(2)21(20)23(32-22)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyNTWKXFKERDWCRW-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.45
Rot. Bonds4

About N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90463606) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID90463606
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1
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)22-31-20-14-29-33(2)21(20)23(32-22)34-8-10-36-11-9-34/h3-7,12-14H,8-11H2,1-2H3,(H,30,35)
InChIKeyNTWKXFKERDWCRW-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-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 90463606) is N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2c(cnn2C)n1.
What is the InChIKey of N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NTWKXFKERDWCRW-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)22-31-20-14-29-33(2)21(20)23(32-22)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-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-(1-methyl-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-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-7-morpholin-4-ylpyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90463606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).