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

C15H16FN6O+ — CID 123977180

IUPAC4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCCF)[nH+]2)cc1
InChIInChI=1S/C15H15FN6O/c16-6-8-19-14-11-5-7-18-13(11)21-15(22-14)20-10-3-1-9(2-4-10)12(17)23/h1-5,7H,6,8H2,(H2,17,23)(H3,18,19,20,21,22)/p+1
InChIKeyGWNAAAXYSYLCKU-UHFFFAOYSA-O
MW315.33 g/mol
LogP1.60
Rot. Bonds6

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

4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide (PubChem CID 123977180) has the molecular formula C15H16FN6O+ and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
PubChem CID123977180
Molecular FormulaC15H16FN6O+
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCCF)[nH+]2)cc1
InChIInChI=1S/C15H15FN6O/c16-6-8-19-14-11-5-7-18-13(11)21-15(22-14)20-10-3-1-9(2-4-10)12(17)23/h1-5,7H,6,8H2,(H2,17,23)(H3,18,19,20,21,22)/p+1
InChIKeyGWNAAAXYSYLCKU-UHFFFAOYSA-O
XLogP1.60
TPSA109.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide
CID 123949566
N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide
CID 123437586
4-[[4-[[(2R)-butan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 59648346
4-[[4-(5-methylhexan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 142695247
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 69322237
4-(4-aminobutylamino)benzamide
CID 117097342
4-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 56912389
4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]benzamide
CID 146541140
4-(4-nitroanilino)benzamide
CID 11265357
[2-(4-carbamoylanilino)-2-oxoethyl]-cyclohexyl-[(4-fluorophenyl)methyl]azanium
CID 9300274
5-[6-(2-methoxyethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide
CID 56901483
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide (CID 123977180) is 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nc3[nH]ccc3c(NCCF)[nH+]2)cc1.
What is the InChIKey of 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
The InChIKey is GWNAAAXYSYLCKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15FN6O/c16-6-8-19-14-11-5-7-18-13(11)21-15(22-14)20-10-3-1-9(2-4-10)12(17)23/h1-5,7H,6,8H2,(H2,17,23)(H3,18,19,20,21,22)/p+1.
What are the key properties of 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide?
4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide has a molecular weight of 315.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]benzamide is sourced from PubChem (CID 123977180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).