[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium

C19H25FN7O2+ — CID 163857596

IUPAC[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(NC(=CN)/C=[NH+]/CC)nc3[nH]ccc23)C1
InChIInChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/p+1/b12-9?,22-10+/t14-,15+/m0/s1
InChIKeyPPKQGSFVWICOGI-PPAOQNENSA-O
MW402.45 g/mol
LogP-0.16
Rot. Bonds7

About [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium

[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium (PubChem CID 163857596) has the molecular formula C19H25FN7O2+ and a molecular weight of 402.45 g/mol. Its IUPAC name is [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium.

Molecular Properties

Compound Name[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium
PubChem CID163857596
Molecular FormulaC19H25FN7O2+
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium
SMILESC=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(NC(=CN)/C=[NH+]/CC)nc3[nH]ccc23)C1
InChIInChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/p+1/b12-9?,22-10+/t14-,15+/m0/s1
InChIKeyPPKQGSFVWICOGI-PPAOQNENSA-O
XLogP-0.16
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium with MolForge

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Related Compounds

US10961247, Ex. No. 149
CID 141724948
US11339167, Example 15
CID 142615167
US11339167, Example 17
CID 142615175
US11339167, Example 14
CID 142615180
US11339167, Example 21
CID 142615181
US11339167, Example 7
CID 142615183
US11339167, Example 16
CID 142615184
US11339167, Example 23
CID 142615185
US11339167, Example 18
CID 142615192
US11339167, Example 36
CID 142615196
US11339167, Example 3
CID 142615199
US11339167, Example 30
CID 142615202

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium?
The IUPAC name of [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium (CID 163857596) is [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium.
What is the SMILES notation for [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium?
The canonical SMILES for [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium is C=CC(=O)N1CC[C@H](F)[C@H](Oc2nc(NC(=CN)/C=[NH+]/CC)nc3[nH]ccc23)C1.
What is the InChIKey of [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium?
The InChIKey is PPKQGSFVWICOGI-PPAOQNENSA-O. The full InChI is InChI=1S/C19H24FN7O2/c1-3-16(28)27-8-6-14(20)15(11-27)29-18-13-5-7-23-17(13)25-19(26-18)24-12(9-21)10-22-4-2/h3,5,7,9-10,14-15H,1,4,6,8,11,21H2,2H3,(H2,23,24,25,26)/p+1/b12-9?,22-10+/t14-,15+/m0/s1.
What are the key properties of [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium?
[3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium has a molecular weight of 402.45 g/mol, XLogP of -0.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[4-[(3R,4S)-4-fluoro-1-prop-2-enoylpiperidin-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]prop-2-enylidene]-ethylazanium is sourced from PubChem (CID 163857596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).