N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C26H25F3N4O2 — CID 161040551

IUPACN-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N(C)CC(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C26H25F3N4O2/c1-16(2)20-6-4-5-7-21(20)23-30-13-19-12-22(34)33(24(19)31-23)14-17-8-10-18(11-9-17)25(35)32(3)15-26(27,28)29/h4-11,13,16H,12,14-15H2,1-3H3
InChIKeyCZFHLXSXTUNVDE-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.99
Rot. Bonds6

About N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide

N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 161040551) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID161040551
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC NameN-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N(C)CC(F)(F)F)cc1)C(=O)C2
InChIInChI=1S/C26H25F3N4O2/c1-16(2)20-6-4-5-7-21(20)23-30-13-19-12-22(34)33(24(19)31-23)14-17-8-10-18(11-9-17)25(35)32(3)15-26(27,28)29/h4-11,13,16H,12,14-15H2,1-3H3
InChIKeyCZFHLXSXTUNVDE-UHFFFAOYSA-N
XLogP4.99
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 161040551) is N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N(C)CC(F)(F)F)cc1)C(=O)C2.
What is the InChIKey of N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is CZFHLXSXTUNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-16(2)20-6-4-5-7-21(20)23-30-13-19-12-22(34)33(24(19)31-23)14-17-8-10-18(11-9-17)25(35)32(3)15-26(27,28)29/h4-11,13,16H,12,14-15H2,1-3H3.
What are the key properties of N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 482.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 161040551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).