4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide

C15H14F3N6O+ — CID 123949566

IUPAC4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCC(F)(F)F)[nH+]2)cc1
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)7-21-13-10-5-6-20-12(10)23-14(24-13)22-9-3-1-8(2-4-9)11(19)25/h1-6H,7H2,(H2,19,25)(H3,20,21,22,23,24)/p+1
InChIKeyXDYFQGOCHIYAKX-UHFFFAOYSA-O
MW351.31 g/mol
LogP2.19
Rot. Bonds5

About 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide

4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide (PubChem CID 123949566) has the molecular formula C15H14F3N6O+ and a molecular weight of 351.31 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
PubChem CID123949566
Molecular FormulaC15H14F3N6O+
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCC(F)(F)F)[nH+]2)cc1
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)7-21-13-10-5-6-20-12(10)23-14(24-13)22-9-3-1-8(2-4-9)11(19)25/h1-6H,7H2,(H2,19,25)(H3,20,21,22,23,24)/p+1
InChIKeyXDYFQGOCHIYAKX-UHFFFAOYSA-O
XLogP2.19
TPSA109.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide with MolForge

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Related Compounds

4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
CID 123977180
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
N-(2-pyrrolidin-1-ylethyl)-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201256
N-cyclohexyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 87783144
ethane;fluoromethane;2-N-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437066
2-N-[4-[1-[[(E)-4-methyliminopent-2-en-2-yl]amino]ethenyl]phenyl]-4-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143437005
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
2-chloro-N-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 89366731
2,2-difluoropropane;4-methyl-6-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1H-quinolin-2-one
CID 143436994
2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201107
1-[4-(2,2,2-trifluoroethylamino)phenyl]ethanone
CID 24826943

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide (CID 123949566) is 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCC(F)(F)F)[nH+]2)cc1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The InChIKey is XDYFQGOCHIYAKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13F3N6O/c16-15(17,18)7-21-13-10-5-6-20-12(10)23-14(24-13)22-9-3-1-8(2-4-9)11(19)25/h1-6H,7H2,(H2,19,25)(H3,20,21,22,23,24)/p+1.
What are the key properties of 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide has a molecular weight of 351.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide is sourced from PubChem (CID 123949566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).